Showing metabocard for 1-Ethyladenine (MMDBc0030115)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:54:28 UTC
Update Date2022-08-31 17:39:49 UTC
Metabolite IDMMDBc0030115
Metabolite Identification
Common Name1-Ethyladenine
Description1-ethyladenine is a any alkylated purine. Purines are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Alkylated 1-ethyladenine appears in DNA that has been exposed to alkylating agents such as N-ethyl-N-nitrosurea. It can be repaired or dealkylated by the E. coli enzyme AlkB with the release of acetaldehyde.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1241611890>

Structure #1
  Mrv0541 02241207062D          

 12 13  0  0  0  0            999 V2000
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1241611890>

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3D SDF for #<Metabolite:0x00007f1241611890>
Structure #1
  Mrv0541 02241207062D          

 12 13  0  0  0  0            999 V2000
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030115

> <DATABASE_NAME>
MIME

> <SMILES>
CCN1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
MUIPLRMGAXZWSQ-UHFFFAOYSA-N

> <FORMULA>
C7H9N5

> <MOLECULAR_WEIGHT>
163.1799

> <EXACT_MASS>
163.085795313

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.413053273003687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-9H-purin-6-amine

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.04947129033333312

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592544819513904

> <JCHEM_PKA_STRONGEST_BASIC>
5.138945450669024

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
46.2446

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethylpurin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1241611890>
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PDB for #<Metabolite:0x00007f1241611890>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.143   5.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924  -0.237   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    9   10                                                       
CONECT    4   11   12                                                       
CONECT    5    6    7   11                                                  
CONECT    6    5    8    9                                                  
CONECT    7    5   10   12                                                  
CONECT    8    6                                                            
CONECT    9    3    6                                                       
CONECT   10    3    7                                                       
CONECT   11    4    5                                                       
CONECT   12    2    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for #<Metabolite:0x00007f1241611890>
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SMILES for #<Metabolite:0x00007f1241611890>
CCN1C=NC2=C(N)N=CN=C12
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INCHI for #<Metabolite:0x00007f1241611890>
InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
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SynonymsNot Available
Molecular FormulaC7H9N5
Average Mass163.1799
Monoisotopic Mass163.085795313
IUPAC Name9-ethyl-9H-purin-6-amine
Traditional Name9-ethylpurin-6-amine
CAS Registry Number2715-68-6
SMILES
CCN1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
InChI KeyMUIPLRMGAXZWSQ-UHFFFAOYSA-N