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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:54:41 UTC

Update Date

2021-09-26 23:09:59 UTC

HMDB ID

HMDB0255306

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N7-(2-((Hydroxyethyl)thio)ethyl)guanine

Description

N7-(2-((Hydroxyethyl)thio)ethyl)guanine belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on N7-(2-((Hydroxyethyl)thio)ethyl)guanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N7-(2-((hydroxyethyl)thio)ethyl)guanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N7-(2-((Hydroxyethyl)thio)ethyl)guanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255306
     RDKit          3D
N7-(2-((Hydroxyethyl)thio)ethyl)guanine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.5455   -0.7048   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.3086   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -1.1179    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.7642    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -1.3588    1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.5809    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    0.5405    0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    1.6459    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.4954   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -0.0083   -0.6823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    0.1382    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -1.1365    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.2287   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.4515    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.2713   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.4002   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.8676   -1.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.7006   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -0.9944   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8264    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6985    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.6193    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    2.3569   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    1.4602   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.3091    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    0.9828    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -1.9971    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -1.1066    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.3829   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5195   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 14  4  2  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
M  END

  Mrv1652309112116542D          

 17 18  0  0  0  0            999 V2000
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255306

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N(CCSCCO)C=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O2S/c10-9-12-7-6(8(16)13-9)14(5-11-7)1-3-17-4-2-15/h5,15H,1-4H2,(H3,10,12,13,16)

> <INCHI_KEY>
SQQNJJKNRHKMKW-UHFFFAOYSA-N

> <FORMULA>
C9H13N5O2S

> <MOLECULAR_WEIGHT>
255.3

> <EXACT_MASS>
255.078995853

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.800447342870527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.0406919716666665

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.54546783872198

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.72002079254705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30895310976889323

> <JCHEM_POLAR_SURFACE_AREA>
105.52999999999999

> <JCHEM_REFRACTIVITY>
67.8526

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255306
     RDKit          3D
N7-(2-((Hydroxyethyl)thio)ethyl)guanine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.5455   -0.7048   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.3086   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -1.1179    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.7642    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -1.3588    1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.5809    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    0.5405    0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    1.6459    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.4954   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -0.0083   -0.6823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    0.1382    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -1.1365    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.2287   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.4515    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.2713   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.4002   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.8676   -1.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.7006   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -0.9944   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8264    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6985    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.6193    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    2.3569   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    1.4602   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.3091    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    0.9828    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -1.9971    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -1.1066    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.3829   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5195   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 14  4  2  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.145   1.591   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.652   1.911   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.422   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.391  -0.567   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.984   0.060   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.651  -0.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.317   0.060   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.017  -0.710   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       1.350   0.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.684  -0.710   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.018   0.060   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.867  -2.031   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.837  -3.176   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -7.374  -2.351   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.404  -1.207   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.928   0.258   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -9.910  -1.527   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    3                                                       
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0255306
HETATM    1  N1  UNL     1       5.546  -0.705  -1.043  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.244  -0.309  -0.664  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.465  -1.118   0.106  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.229  -0.764   0.478  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.276  -1.359   1.215  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.183  -0.581   1.302  1.00  0.00           C  
HETATM    7  N4  UNL     1       0.433   0.540   0.607  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.479   1.646   0.445  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.366   1.495  -0.782  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.370  -0.008  -0.682  1.00  0.00           S  
HETATM   11  C6  UNL     1      -3.565   0.138   0.690  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.368  -1.136   0.713  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.007  -1.229  -0.537  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.671   0.451   0.097  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.467   1.271  -0.687  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.006   2.400  -1.066  1.00  0.00           O  
HETATM   17  N5  UNL     1       3.702   0.868  -1.032  1.00  0.00           N  
HETATM   18  H1  UNL     1       5.806  -0.701  -2.039  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.224  -0.994  -0.328  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.737  -0.826   1.843  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.199   1.698   1.316  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.043   2.619   0.452  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.079   2.357  -0.743  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.787   1.460  -1.705  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.043   0.309   1.654  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.236   0.983   0.431  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.675  -1.997   0.811  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.143  -1.107   1.508  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.496  -0.383  -0.735  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.258   1.520  -1.620  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5   14   14
CONECT    5    6    6
CONECT    6    7   20
CONECT    7    8   14
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   29
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   30
END

HMDB0255306
     RDKit          3D
N7-(2-((Hydroxyethyl)thio)ethyl)guanine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.5455   -0.7048   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.3086   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -1.1179    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.7642    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -1.3588    1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.5809    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    0.5405    0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    1.6459    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.4954   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -0.0083   -0.6823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    0.1382    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -1.1365    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.2287   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.4515    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.2713   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.4002   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.8676   -1.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.7006   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -0.9944   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8264    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    1.6985    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.6193    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    2.3569   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    1.4602   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.3091    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    0.9828    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -1.9971    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -1.1066    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.3829   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5195   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 14  4  2  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-{2-[(2-hydroxyethyl)sulphanyl]ethyl}-2-imino-3,7-dihydro-2H-purin-6-ol	HMDB

Chemical Formula

C₉H₁₃N₅O₂S

Average Molecular Weight

255.3

Monoisotopic Molecular Weight

255.078995853

IUPAC Name

2-amino-7-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-6,7-dihydro-1H-purin-6-one

Traditional Name

2-amino-7-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N(CCSCCO)C=N2)C(=O)N1

InChI Identifier

InChI=1S/C9H13N5O2S/c10-9-12-7-6(8(16)13-9)14(5-11-7)1-3-17-4-2-15/h5,15H,1-4H2,(H3,10,12,13,16)

InChI Key

SQQNJJKNRHKMKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Aminopyrimidine
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Thioether
Azacycle
Dialkylthioether
Sulfenyl compound
Amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.72	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.85 m³·mol⁻¹	ChemAxon
Polarizability	25.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.506	30932474
DeepCCS	[M-H]-	151.148	30932474
DeepCCS	[M-2H]-	185.975	30932474
DeepCCS	[M+Na]+	161.543	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	155.9	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	156.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N7-(2-((Hydroxyethyl)thio)ethyl)guanine	NC1=NC2=C(N(CCSCCO)C=N2)C(=O)N1	3713.4	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine	NC1=NC2=C(N(CCSCCO)C=N2)C(=O)N1	2403.3	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine	NC1=NC2=C(N(CCSCCO)C=N2)C(=O)N1	2948.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N(CCSCCO[Si](C)(C)C)C=N2	2627.4	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N(CCSCCO[Si](C)(C)C)C=N2	2765.8	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N(CCSCCO[Si](C)(C)C)C=N2	3964.3	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #2	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C)C(N)=N2	2680.2	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #2	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C)C(N)=N2	2746.9	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #2	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C)C(N)=N2	4085.5	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N(CCSCCO)C=N2)[Si](C)(C)C	2617.5	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N(CCSCCO)C=N2)[Si](C)(C)C	2766.4	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N(CCSCCO)C=N2)[Si](C)(C)C	3855.0	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO)C=N2	2731.0	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO)C=N2	2747.1	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO)C=N2	3919.1	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #1	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2614.1	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #1	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2855.2	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #1	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N2	3491.2	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO[Si](C)(C)C)C=N2	2709.5	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO[Si](C)(C)C)C=N2	2808.4	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO[Si](C)(C)C)C=N2	3599.3	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO)C=N2)[Si](C)(C)C	2734.1	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO)C=N2)[Si](C)(C)C	2861.4	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N(CCSCCO)C=N2)[Si](C)(C)C	3501.7	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,4TMS,isomer #1	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2736.9	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,4TMS,isomer #1	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2942.5	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,4TMS,isomer #1	C[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	3201.9	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N(CCSCCO[Si](C)(C)C(C)(C)C)C=N2	3011.7	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N(CCSCCO[Si](C)(C)C(C)(C)C)C=N2	3209.7	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N(CCSCCO[Si](C)(C)C(C)(C)C)C=N2	3913.6	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	3091.0	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	3206.2	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N2	3998.7	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N(CCSCCO)C=N2)[Si](C)(C)C(C)(C)C	3006.2	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N(CCSCCO)C=N2)[Si](C)(C)C(C)(C)C	3222.1	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N(CCSCCO)C=N2)[Si](C)(C)C(C)(C)C	3779.5	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO)C=N2	3127.9	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO)C=N2	3200.4	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO)C=N2	3817.2	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3163.7	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3494.3	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3554.2	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO[Si](C)(C)C(C)(C)C)C=N2	3304.0	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO[Si](C)(C)C(C)(C)C)C=N2	3464.8	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO[Si](C)(C)C(C)(C)C)C=N2	3620.6	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO)C=N2)[Si](C)(C)C(C)(C)C	3303.7	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO)C=N2)[Si](C)(C)C(C)(C)C	3502.1	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N(CCSCCO)C=N2)[Si](C)(C)C(C)(C)C	3529.0	Standard polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3492.5	Semi standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3736.2	Standard non polar	33892256
N7-(2-((Hydroxyethyl)thio)ethyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCSCCN1C=NC2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	3425.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r7-8980000000-f85336528e849b2405bd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N7-(2-((Hydroxyethyl)thio)ethyl)guanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

128634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145816

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N7-(2-((Hydroxyethyl)thio)ethyl)guanine (HMDB0255306)

MOL for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

3D MOL for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

3D SDF for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

3D-SDF for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

PDB for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

3D PDB for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

SMILES for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

INCHI for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

Structure for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

3D Structure for HMDB0255306 (N7-(2-((Hydroxyethyl)thio)ethyl)guanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra