Showing metabocard for 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide (MMDBc0032917)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:18 UTC
Update Date2022-08-31 21:48:30 UTC
Metabolite IDMMDBc0032917
Metabolite Identification
Common Name5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
DescriptionPhosphoribulosylformimino-AICAR-P, also known as PRFAR, belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. Phosphoribulosylformimino-AICAR-P is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phosphoribulosylformimino-AICAR-P.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240cb8258>


  Mrv1652309042000352D          

 37 38  0  0  0  0            999 V2000
10000.676910001.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f1240cb8258>

HMDB0012278
     RDKit          3D
Phosphoribulosylformimino-AICAR-P
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M  END
Download

3D SDF for #<Metabolite:0x00007f1240cb8258>


  Mrv1652309042000352D          

 37 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0032917

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)C1=C(\N=C\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1

> <INCHI_KEY>
BLKFNHOCHNCLII-GHVQHMAVSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.715867580292866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R)-5-{[({4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}amino)methylidene]amino}-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-7.470165351894251

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6690040229735432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0317387936112237

> <JCHEM_PKA_STRONGEST_BASIC>
4.752113609585811

> <JCHEM_POLAR_SURFACE_AREA>
326.04

> <JCHEM_REFRACTIVITY>
115.97889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prfar

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240cb8258>

HMDB0012278
     RDKit          3D
Phosphoribulosylformimino-AICAR-P
 62 63  0  0  0  0  0  0  0  0999 V2000
    0.9891   -4.6979    2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.7178    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -3.3661    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1498    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -3.4080    2.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.6464    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.8741    1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -0.9497    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8047   -0.8676   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.0416   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1308    0.5583   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    1.4387   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.1050   -2.9317 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1418    3.5337   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    1.9610   -3.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.2301   -4.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225    1.1609    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5762    1.3580    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.4917    1.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4998    0.7990    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1758    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -1.5886    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6517    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.0211   -1.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.1407   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.5802   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    1.1667    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.6599   -0.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5855    1.4045    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.2149   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3903    0.5278   -2.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.0666   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    1.7376   -0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.5559   -0.1553 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8096    0.9446    1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197    3.0522   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183    0.5132   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -5.2900    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -4.8926    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.6579    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.1787    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -0.5126    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.1237   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -0.2658   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.5171   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.9455   -4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.0757    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.6557    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.8687    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.6309    3.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.3132    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.5340   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    0.1284   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -1.2356   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.3862   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.8424    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.2841   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.4665   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.4626   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.0036   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019    3.6883   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031   -0.4088   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 21  4  2  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  1
 10 42  1  1
 11 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 19 49  1  6
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  6
 31 58  1  0
 32 59  1  0
 32 60  1  0
 36 61  1  0
 37 62  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240cb8258>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0    8667.9308668.680   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8669.2638667.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.4308665.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.7638666.468   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0    8667.4308664.161   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8668.1148670.858   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8663.3248673.542   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.1138674.019   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8661.9878672.776   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0    8660.6548673.542   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0    8661.4268674.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8659.3178672.772   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8659.8868674.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8664.1638671.318   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8665.4098670.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6558671.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.1798672.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.6398672.782   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8665.3448668.831   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8664.0978667.925   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8664.5738666.461   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8666.1148666.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.5908667.925   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8670.5928668.687   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8671.9278667.919   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8673.2588668.687   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8674.5938667.919   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8673.2588670.227   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8675.9248668.687   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8674.5938666.379   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8677.2598667.919   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8675.9248670.227   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8678.5958668.687   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0    8679.9268667.919   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0    8679.1608666.581   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8681.2618668.687   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0    8680.6998666.581   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1   24                                                       
CONECT    3    4    5   22                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   16                                                            
CONECT    7    9   18                                                       
CONECT    8   17                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15   18                                                       
CONECT   15   16   14   19                                                  
CONECT   16   15   17    6                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   14    7                                                  
CONECT   19   20   23   15                                                  
CONECT   20   21   19                                                       
CONECT   21   20   22                                                       
CONECT   22   23   21    3                                                  
CONECT   23   22   19    1                                                  
CONECT   24   25    2                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29   33                                                       
CONECT   32   29                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END
Download

3D PDB for #<Metabolite:0x00007f1240cb8258>

COMPND    HMDB0012278
HETATM    1  N1  UNL     1       0.989  -4.698   2.556  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.438  -3.718   1.696  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.099  -3.366   0.697  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.865  -3.150   1.989  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.694  -3.408   2.996  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.803  -2.646   2.876  1.00  0.00           C  
HETATM    7  N3  UNL     1      -2.692  -1.874   1.763  1.00  0.00           N  
HETATM    8  C4  UNL     1      -3.668  -0.950   1.322  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.805  -0.868  -0.084  1.00  0.00           O  
HETATM   10  C5  UNL     1      -4.887   0.042  -0.127  1.00  0.00           C  
HETATM   11  C6  UNL     1      -5.131   0.558  -1.528  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.219   1.439  -1.425  1.00  0.00           O  
HETATM   13  P1  UNL     1      -6.616   2.105  -2.932  1.00  0.00           P  
HETATM   14  O4  UNL     1      -6.142   3.534  -3.016  1.00  0.00           O  
HETATM   15  O5  UNL     1      -8.273   1.961  -3.233  1.00  0.00           O  
HETATM   16  O6  UNL     1      -5.782   1.230  -4.110  1.00  0.00           O  
HETATM   17  C7  UNL     1      -4.522   1.161   0.824  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.576   1.358   1.727  1.00  0.00           O  
HETATM   19  C8  UNL     1      -3.412   0.492   1.650  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.500   0.799   2.984  1.00  0.00           O  
HETATM   21  C9  UNL     1      -1.521  -2.176   1.225  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.994  -1.589   0.028  1.00  0.00           N  
HETATM   23  C10 UNL     1      -0.110  -0.652   0.067  1.00  0.00           C  
HETATM   24  N5  UNL     1       0.460  -0.021  -1.071  1.00  0.00           N  
HETATM   25  C11 UNL     1       1.897  -0.141  -1.344  1.00  0.00           C  
HETATM   26  C12 UNL     1       2.674   0.580  -0.327  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.050   1.167   0.563  1.00  0.00           O  
HETATM   28  C13 UNL     1       4.140   0.660  -0.283  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.585   1.404   0.808  1.00  0.00           O  
HETATM   30  C14 UNL     1       4.774   1.215  -1.535  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.390   0.528  -2.681  1.00  0.00           O  
HETATM   32  C15 UNL     1       6.287   1.067  -1.409  1.00  0.00           C  
HETATM   33  O12 UNL     1       6.751   1.738  -0.273  1.00  0.00           O  
HETATM   34  P2  UNL     1       8.427   1.556  -0.155  1.00  0.00           P  
HETATM   35  O13 UNL     1       8.810   0.945   1.185  1.00  0.00           O  
HETATM   36  O14 UNL     1       9.220   3.052  -0.283  1.00  0.00           O  
HETATM   37  O15 UNL     1       9.018   0.513  -1.365  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.813  -5.290   2.296  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.599  -4.893   3.521  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.630  -2.658   3.553  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.705  -1.179   1.685  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.762  -0.513   0.267  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.286   1.124  -1.925  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.448  -0.266  -2.196  1.00  0.00           H  
HETATM   45  H8  UNL     1      -8.745   1.517  -2.471  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.395   0.946  -4.828  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.194   2.076   0.334  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.596   0.656   2.419  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.458   0.869   1.183  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.972   1.631   3.164  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.230  -0.313   1.035  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.097   0.534  -1.738  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.122   0.128  -2.388  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.139  -1.236  -1.219  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.528  -0.386  -0.178  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.197   0.842   1.382  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.571   2.284  -1.699  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.471  -0.466  -2.563  1.00  0.00           H  
HETATM   59  H22 UNL     1       6.825   1.463  -2.292  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.590   0.004  -1.297  1.00  0.00           H  
HETATM   61  H24 UNL     1       8.702   3.688  -0.861  1.00  0.00           H  
HETATM   62  H25 UNL     1       8.703  -0.409  -1.132  1.00  0.00           H  
CONECT    1    2   38   39
CONECT    2    3    3    4
CONECT    4    5   21   21
CONECT    5    6    6
CONECT    6    7   40
CONECT    7    8   21
CONECT    8    9   19   41
CONECT    9   10
CONECT   10   11   17   42
CONECT   11   12   43   44
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   45
CONECT   16   46
CONECT   17   18   19   47
CONECT   18   48
CONECT   19   20   49
CONECT   20   50
CONECT   21   22
CONECT   22   23   23
CONECT   23   24   51
CONECT   24   25   52
CONECT   25   26   53   54
CONECT   26   27   27   28
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   32   57
CONECT   31   58
CONECT   32   33   59   60
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   61
CONECT   37   62
END
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SMILES for #<Metabolite:0x00007f1240cb8258>

NC(=O)C1=C(\N=C\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
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INCHI for #<Metabolite:0x00007f1240cb8258>

InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
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Synonyms
ValueSource
5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamideChEBI
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamideChEBI
N(1)-(5'-Phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotideChEBI
Phosphoribulosyl-formimino-aicar-phosphateChEBI
PRFARChEBI
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamideKegg
Phosphoribulosyl-formimino-aicar-phosphoric acidGenerator
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-b-D-ribosyl)imidazole-4-carboxamideGenerator
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-β-D-ribosyl)imidazole-4-carboxamideGenerator
N(1)-((5'-Phosphoribulosyl)formimino)-5-aminoimidazo-4-carboxamide ribonucleotideHMDB
N-(5'-Phospho-D-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolylcarboxamideHMDB
N-(5’-phospho-D-1’-ribulosylformimino)-5-amino-1-(5’’-phospho-D-ribosyl)-4-imidazolecarboxamideHMDB
N-(5’-phospho-D-ribulosylformimino)-5-amino-1-(5’’-phosphoribosyl)-4-imidazolylcarboxamideHMDB
Phosphoribosylformimino-aicar-pHMDB
Molecular FormulaC15H25N5O15P2
Average Mass577.331
Monoisotopic Mass577.082238179
IUPAC Name{[(2R,3R)-5-{[({4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}amino)methylidene]amino}-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
Traditional Nameprfar
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C(\N=C\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
InChI KeyBLKFNHOCHNCLII-GHVQHMAVSA-N