MiMeDB: Showing metabocard for P1,P4-Bis(5'-uridyl) tetraphosphate (MMDBc0049952)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:46:58 UTC

Update Date

2022-09-01 02:17:31 UTC

Metabolite ID

MMDBc0049952

Metabolite Identification

Common Name

P1,P4-Bis(5'-uridyl) tetraphosphate

Description

P1,P4-Bis(5'-uridyl) tetraphosphate, also known as diquafosol or uppppu, belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. P1,P4-Bis(5'-uridyl) tetraphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. P1,P4-Bis(5'-uridyl) tetraphosphate exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220512D          

 49 52  0  0  1  0            999 V2000
   -5.9746    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7586    0.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3785   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9327    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9036   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2154   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1206    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.1794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.1947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.1999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3289    0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9746    0.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7286   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4168   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677    0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    1.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  1  0  0  0
 39 42  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 38 39  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0006796
     RDKit          3D
P1,P4-Bis(5'-uridyl) tetraphosphate
 75 78  0  0  0  0  0  0  0  0999 V2000
   11.7140    0.8505   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.4272   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    1.3323   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    0.8271   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.5168   -1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.9516   -0.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3193    0.2024   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.2227    0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050    0.7945    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.4913    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.1690    1.8102 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1844    0.5047    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.0322    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.4050    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.9351    0.9565 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1238    3.7339    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.9655    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.6739   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.0858    0.2436 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9765    2.2122    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.6112    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1114   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8979   -0.9319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4546   -2.3070   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.1536    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.2123   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.2466   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.8165   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3004   -0.7455    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.1042    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3350    0.1918    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.3389    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    2.5871    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    2.5765    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    3.6910    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506    1.4080    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6550    0.2041    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288   -0.8661    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600   -1.7788   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2077   -3.0104   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.7922   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7749   -1.3109   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.1781    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730   -1.9816    2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.0216    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984   -2.7947    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -1.3609   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -2.6134   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -0.8827   -2.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    2.3805   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.5313   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.2118   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8765    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    1.4981    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3562    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.6967    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.6388   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.0744    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6114    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.0868   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.6945   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7989   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -1.7021    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.2838    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570    3.4669    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    1.4163    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -1.8195   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.7359   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    0.1269   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -0.9112   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.7514    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.4320    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.6175    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.5471   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.5357   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  2  0
 47 49  1  0
 49  2  1  0
 45  6  1  0
 41 28  1  0
 37 31  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
 13 56  1  0
 17 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 30 63  1  1
 32 64  1  0
 33 65  1  0
 36 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  6
 42 70  1  0
 43 71  1  1
 44 72  1  0
 45 73  1  6
 46 74  1  0
 49 75  1  0
M  END


  Mrv0541 02231220512D          

 49 52  0  0  1  0            999 V2000
   -5.9746    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7586    0.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3785   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9327    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9036   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2154   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1206    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.1794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.1947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.1999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3289    0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9746    0.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7286   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4168   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677    0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    1.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  1  0  0  0
 39 42  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 38 39  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049952

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
NMLMACJWHPHKGR-NCOIDOBVSA-N

> <FORMULA>
C18H26N4O23P4

> <MOLECULAR_WEIGHT>
790.3071

> <EXACT_MASS>
789.993829206

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
59.695283278723174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-5.322907960333334

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7092649548586332

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886861457272996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.787286590557284

> <JCHEM_POLAR_SURFACE_AREA>
393.55

> <JCHEM_REFRACTIVITY>
144.84380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diquafosol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006796
     RDKit          3D
P1,P4-Bis(5'-uridyl) tetraphosphate
 75 78  0  0  0  0  0  0  0  0999 V2000
   11.7140    0.8505   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.4272   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    1.3323   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    0.8271   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.5168   -1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.9516   -0.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3193    0.2024   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.2227    0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050    0.7945    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.4913    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.1690    1.8102 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1844    0.5047    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.0322    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.4050    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.9351    0.9565 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1238    3.7339    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.9655    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.6739   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.0858    0.2436 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9765    2.2122    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.6112    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1114   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8979   -0.9319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4546   -2.3070   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.1536    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.2123   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.2466   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.8165   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3004   -0.7455    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.1042    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3350    0.1918    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.3389    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    2.5871    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    2.5765    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    3.6910    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506    1.4080    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6550    0.2041    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288   -0.8661    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600   -1.7788   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2077   -3.0104   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.7922   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7749   -1.3109   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.1781    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730   -1.9816    2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.0216    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984   -2.7947    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -1.3609   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -2.6134   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -0.8827   -2.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    2.3805   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.5313   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.2118   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8765    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    1.4981    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3562    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.6967    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.6388   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.0744    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6114    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.0868   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.6945   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7989   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -1.7021    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.2838    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570    3.4669    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    1.4163    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -1.8195   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.7359   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    0.1269   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -0.9112   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.7514    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.4320    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.6175    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.5471   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.5357   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  2  0
 47 49  1  0
 49  2  1  0
 45  6  1  0
 41 28  1  0
 37 31  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
 13 56  1  0
 17 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 30 63  1  1
 32 64  1  0
 33 65  1  0
 36 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  6
 42 70  1  0
 43 71  1  1
 44 72  1  0
 45 73  1  6
 46 74  1  0
 49 75  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.153   0.306   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.616   0.784   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -9.947   1.186   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.693  -1.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.773  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.941   2.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.694   0.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.153  -1.205   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.602  -2.439   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0     -15.246   0.249   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0     -13.467  -1.741   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -14.395   2.784   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.231   0.746   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.245  -2.439   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -15.562   1.760   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.141  -0.325   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -17.025   2.228   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.601  -0.335   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -3.070  -0.344   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.610  -1.875   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.610   1.195   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -1.530  -0.354   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       0.000  -0.363   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.540  -1.884   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.540   1.186   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       1.540  -0.363   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       3.070  -0.373   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.530  -1.894   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.530   1.176   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       4.610  -0.373   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0       6.141  -0.373   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.601  -1.903   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.601   1.167   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.231   0.698   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.694   0.230   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.947   1.148   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.153  -1.244   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.153   0.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.693  -1.244   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.245  -2.477   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      12.625   0.746   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      11.602  -2.477   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.783  -0.277   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.941   2.257   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      15.246   0.211   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      13.477  -1.779   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.395   2.745   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.562   1.722   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.025   2.191   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    8                                                  
CONECT    8    4   14    7                                                  
CONECT    9    4                                                            
CONECT   10    5   15                                                       
CONECT   11    5                                                            
CONECT   12    6   15                                                       
CONECT   13    7   16                                                       
CONECT   14    8                                                            
CONECT   15   10   17   12                                                  
CONECT   16   13   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26   30                                                       
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   27   31   32   33                                             
CONECT   31   30   34                                                       
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   38                                                       
CONECT   37   35   39   40                                                  
CONECT   38   36   41   39                                                  
CONECT   39   37   42   38                                                  
CONECT   40   37                                                            
CONECT   41   38   43   44                                                  
CONECT   42   39                                                            
CONECT   43   41   45   46                                                  
CONECT   44   41   47                                                       
CONECT   45   43   48                                                       
CONECT   46   43                                                            
CONECT   47   44   48                                                       
CONECT   48   45   49   47                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0006796
HETATM    1  O1  UNL     1      11.714   0.850  -2.439  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.588   0.427  -2.081  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.665   1.332  -1.649  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.434   0.827  -1.274  1.00  0.00           C  
HETATM    5  N1  UNL     1       8.140  -0.517  -1.324  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.813  -0.952  -0.873  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.319   0.202  -0.222  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.883  -0.223   0.977  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.405   0.794   1.964  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.435   1.491   1.165  1.00  0.00           O  
HETATM   11  P1  UNL     1       2.935   1.169   1.810  1.00  0.00           P  
HETATM   12  O4  UNL     1       2.184   0.505   0.572  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.054  -0.032   2.990  1.00  0.00           O  
HETATM   14  O6  UNL     1       1.986   2.405   2.289  1.00  0.00           O  
HETATM   15  P2  UNL     1       1.027   2.935   0.957  1.00  0.00           P  
HETATM   16  O7  UNL     1      -0.124   3.734   1.458  1.00  0.00           O  
HETATM   17  O8  UNL     1       2.082   3.966   0.077  1.00  0.00           O  
HETATM   18  O9  UNL     1       0.602   1.674  -0.034  1.00  0.00           O  
HETATM   19  P3  UNL     1      -0.982   1.086   0.244  1.00  0.00           P  
HETATM   20  O10 UNL     1      -1.977   2.212   0.035  1.00  0.00           O  
HETATM   21  O11 UNL     1      -1.114   0.611   1.851  1.00  0.00           O  
HETATM   22  O12 UNL     1      -1.239  -0.111  -0.873  1.00  0.00           O  
HETATM   23  P4  UNL     1      -2.621  -0.898  -0.932  1.00  0.00           P  
HETATM   24  O13 UNL     1      -2.455  -2.307  -1.531  1.00  0.00           O  
HETATM   25  O14 UNL     1      -3.301  -1.154   0.619  1.00  0.00           O  
HETATM   26  O15 UNL     1      -3.896  -0.212  -1.924  1.00  0.00           O  
HETATM   27  C7  UNL     1      -4.783   0.247  -0.881  1.00  0.00           C  
HETATM   28  C8  UNL     1      -5.799  -0.817  -0.688  1.00  0.00           C  
HETATM   29  O16 UNL     1      -6.300  -0.746   0.603  1.00  0.00           O  
HETATM   30  C9  UNL     1      -7.624  -1.104   0.604  1.00  0.00           C  
HETATM   31  N2  UNL     1      -8.335   0.192   0.553  1.00  0.00           N  
HETATM   32  C10 UNL     1      -7.645   1.339   0.682  1.00  0.00           C  
HETATM   33  C11 UNL     1      -8.243   2.587   0.604  1.00  0.00           C  
HETATM   34  C12 UNL     1      -9.606   2.577   0.381  1.00  0.00           C  
HETATM   35  O17 UNL     1     -10.207   3.691   0.301  1.00  0.00           O  
HETATM   36  N3  UNL     1     -10.251   1.408   0.261  1.00  0.00           N  
HETATM   37  C13 UNL     1      -9.655   0.204   0.343  1.00  0.00           C  
HETATM   38  O18 UNL     1     -10.329  -0.866   0.222  1.00  0.00           O  
HETATM   39  C14 UNL     1      -7.860  -1.779  -0.752  1.00  0.00           C  
HETATM   40  O19 UNL     1      -7.208  -3.010  -0.722  1.00  0.00           O  
HETATM   41  C15 UNL     1      -6.997  -0.792  -1.599  1.00  0.00           C  
HETATM   42  O20 UNL     1      -6.775  -1.311  -2.848  1.00  0.00           O  
HETATM   43  C16 UNL     1       6.915  -1.178   1.456  1.00  0.00           C  
HETATM   44  O21 UNL     1       6.473  -1.982   2.501  1.00  0.00           O  
HETATM   45  C17 UNL     1       6.980  -2.022   0.147  1.00  0.00           C  
HETATM   46  O22 UNL     1       5.798  -2.795   0.202  1.00  0.00           O  
HETATM   47  C18 UNL     1       9.078  -1.361  -1.753  1.00  0.00           C  
HETATM   48  O23 UNL     1       8.839  -2.613  -1.807  1.00  0.00           O  
HETATM   49  N4  UNL     1      10.279  -0.883  -2.123  1.00  0.00           N  
HETATM   50  H1  UNL     1       9.900   2.380  -1.574  1.00  0.00           H  
HETATM   51  H2  UNL     1       7.688   1.531  -0.958  1.00  0.00           H  
HETATM   52  H3  UNL     1       6.244  -1.212  -1.768  1.00  0.00           H  
HETATM   53  H4  UNL     1       4.951  -0.876   0.762  1.00  0.00           H  
HETATM   54  H5  UNL     1       6.222   1.498   2.223  1.00  0.00           H  
HETATM   55  H6  UNL     1       4.965   0.356   2.836  1.00  0.00           H  
HETATM   56  H7  UNL     1       2.336  -0.697   2.779  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.147   3.639  -0.862  1.00  0.00           H  
HETATM   58  H9  UNL     1      -0.387   0.074   2.196  1.00  0.00           H  
HETATM   59  H10 UNL     1      -2.919  -0.611   1.300  1.00  0.00           H  
HETATM   60  H11 UNL     1      -5.333   1.087  -1.439  1.00  0.00           H  
HETATM   61  H12 UNL     1      -4.261   0.694  -0.094  1.00  0.00           H  
HETATM   62  H13 UNL     1      -5.297  -1.799  -0.887  1.00  0.00           H  
HETATM   63  H14 UNL     1      -7.842  -1.702   1.466  1.00  0.00           H  
HETATM   64  H15 UNL     1      -6.557   1.284   0.875  1.00  0.00           H  
HETATM   65  H16 UNL     1      -7.657   3.467   0.703  1.00  0.00           H  
HETATM   66  H17 UNL     1     -11.287   1.416   0.078  1.00  0.00           H  
HETATM   67  H18 UNL     1      -8.872  -1.819  -1.089  1.00  0.00           H  
HETATM   68  H19 UNL     1      -7.782  -3.736  -1.097  1.00  0.00           H  
HETATM   69  H20 UNL     1      -7.575   0.127  -1.589  1.00  0.00           H  
HETATM   70  H21 UNL     1      -7.445  -0.911  -3.469  1.00  0.00           H  
HETATM   71  H22 UNL     1       7.907  -0.751   1.581  1.00  0.00           H  
HETATM   72  H23 UNL     1       6.510  -1.432   3.306  1.00  0.00           H  
HETATM   73  H24 UNL     1       7.876  -2.617   0.140  1.00  0.00           H  
HETATM   74  H25 UNL     1       5.156  -2.547  -0.498  1.00  0.00           H  
HETATM   75  H26 UNL     1      11.006  -1.536  -2.461  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4    4   50
CONECT    4    5   51
CONECT    5    6   47
CONECT    6    7   45   52
CONECT    7    8
CONECT    8    9   43   53
CONECT    9   10   54   55
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   56
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   57
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   58
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   59
CONECT   26   27
CONECT   27   28   60   61
CONECT   28   29   41   62
CONECT   29   30
CONECT   30   31   39   63
CONECT   31   32   37
CONECT   32   33   33   64
CONECT   33   34   65
CONECT   34   35   35   36
CONECT   36   37   66
CONECT   37   38   38
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   69
CONECT   42   70
CONECT   43   44   45   71
CONECT   44   72
CONECT   45   46   73
CONECT   46   74
CONECT   47   48   48   49
CONECT   49   75
END

HMDB0006796
     RDKit          3D
P1,P4-Bis(5'-uridyl) tetraphosphate
 75 78  0  0  0  0  0  0  0  0999 V2000
   11.7140    0.8505   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.4272   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    1.3323   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    0.8271   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.5168   -1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.9516   -0.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3193    0.2024   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.2227    0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050    0.7945    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.4913    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.1690    1.8102 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1844    0.5047    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.0322    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.4050    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.9351    0.9565 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1238    3.7339    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.9655    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.6739   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.0858    0.2436 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9765    2.2122    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.6112    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1114   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8979   -0.9319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4546   -2.3070   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.1536    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.2123   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.2466   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.8165   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3004   -0.7455    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.1042    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3350    0.1918    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.3389    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    2.5871    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    2.5765    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    3.6910    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506    1.4080    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6550    0.2041    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288   -0.8661    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600   -1.7788   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2077   -3.0104   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.7922   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7749   -1.3109   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.1781    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730   -1.9816    2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.0216    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984   -2.7947    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -1.3609   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -2.6134   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -0.8827   -2.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    2.3805   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.5313   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.2118   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8765    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    1.4981    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3562    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.6967    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.6388   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.0744    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6114    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.0868   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.6945   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7989   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -1.7021    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.2838    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570    3.4669    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    1.4163    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -1.8195   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.7359   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    0.1269   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -0.9112   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.7514    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.4320    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.6175    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.5471   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.5357   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  2  0
 47 49  1  0
 49  2  1  0
 45  6  1  0
 41 28  1  0
 37 31  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
 13 56  1  0
 17 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 30 63  1  1
 32 64  1  0
 33 65  1  0
 36 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  6
 42 70  1  0
 43 71  1  1
 44 72  1  0
 45 73  1  6
 46 74  1  0
 49 75  1  0
M  END

Synonyms

Value	Source
Diquafosol	ChEBI
P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate	ChEBI
UppppU	Kegg
P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphoric acid	Generator
P1,P4-Bis(5'-uridyl) tetraphosphoric acid	Generator
INS 365	HMDB
INS-365	HMDB
p(1),p(4)-Bis(uridin-5'-yl) tetraphosphoric acid	HMDB

Molecular Formula

C₁₈H₂₆N₄O₂₃P₄

Average Mass

790.3071

Monoisotopic Mass

789.993829206

IUPAC Name

{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

Traditional Name

diquafosol

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

InChI Key

NMLMACJWHPHKGR-NCOIDOBVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Pyrimidine ribonucleoside polyphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Lactam
Urea
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

uridine 5'-phosphate (CHEBI:27791 )
pyrimidine ribonucleoside 5'-tetraphosphate (CHEBI:27791 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	13.9 g/L	ALOGPS
logP	0.36	ALOGPS
logP	-5.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	393.55 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	144.84 m³·mol⁻¹	ChemAxon
Polarizability	59.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192263	Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]	Unknown	P50583	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	105	Human feces; Human pleural fluid plaque; Human	Metabolic reconstruction
Bacteria	Proteobacteria	56	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Metabolic reconstruction
Bacteria	Actinobacteria	26	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	6	Human feces; Human	Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006796

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024083

KNApSAcK ID

Not Available

Chemspider ID

130647

KEGG Compound ID

C06198

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148197

PDB ID

Not Available

ChEBI ID

27791

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for P1,P4-Bis(5'-uridyl) tetraphosphate (MMDBc0049952)

MOL for #<Metabolite:0x00007f1218021b20>

3D MOL for #<Metabolite:0x00007f1218021b20>

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3D-SDF for #<Metabolite:0x00007f1218021b20>

PDB for #<Metabolite:0x00007f1218021b20>

3D PDB for #<Metabolite:0x00007f1218021b20>

SMILES for #<Metabolite:0x00007f1218021b20>

INCHI for #<Metabolite:0x00007f1218021b20>

Structure for #<Metabolite:0x00007f1218021b20>

3D Structure for #<Metabolite:0x00007f1218021b20>