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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:07:18 UTC

Update Date

2021-09-26 22:56:35 UTC

HMDB ID

HMDB0247107

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Thioguanosine

Description

2-(hydroxymethyl)-5-(2-imino-6-sulfanyl-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 2-(hydroxymethyl)-5-(2-imino-6-sulfanyl-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-thioguanosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Thioguanosine 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

HMDB0247107
     RDKit          3D
6-Thioguanosine
 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4464   -3.0889   -1.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -1.9076   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -1.1387   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.0918    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.1186    0.7110 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.5246    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.6795    1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.5842    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.4000    0.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.0899    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.8211    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.9120    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.5298    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.4304    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.0670   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.0812   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.2730   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    0.5700   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.2752    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.5012   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -3.7058   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.0752    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    2.3627    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -1.0620    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    1.9792   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.5153    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    0.6513    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    2.1964    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.5564   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -1.7944   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.3427   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.2739   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -2.0481   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20  2  1  0
 19  6  2  0
 17 10  1  0
  1 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
M  END

  Mrv1652306031609372D          

 20 22  0  0  0  0            999 V2000
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 20  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247107

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2S

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)

> <INCHI_KEY>
OTDJAMXESTUWLO-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O4S

> <MOLECULAR_WEIGHT>
299.31

> <EXACT_MASS>
299.068825093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.251632534619223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-(2-imino-6-sulfanyl-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.496355582

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45661536312712

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.460688001366515

> <JCHEM_PKA_STRONGEST_BASIC>
3.39638276680938

> <JCHEM_POLAR_SURFACE_AREA>
135.98000000000002

> <JCHEM_REFRACTIVITY>
81.32920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-(2-imino-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247107
     RDKit          3D
6-Thioguanosine
 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4464   -3.0889   -1.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -1.9076   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -1.1387   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.0918    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.1186    0.7110 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.5246    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.6795    1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.5842    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.4000    0.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.0899    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.8211    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.9120    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.5298    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.4304    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.0670   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.0812   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.2730   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    0.5700   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.2752    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.5012   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -3.7058   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.0752    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    2.3627    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -1.0620    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    1.9792   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.5153    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    0.6513    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    2.1964    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.5564   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -1.7944   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.3427   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.2739   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -2.0481   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20  2  1  0
 19  6  2  0
 17 10  1  0
  1 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -3.293  -8.466   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1    3   16                                                       
CONECT    2   12   15                                                       
CONECT    3    1    5   19                                                  
CONECT    4    7    8   12                                                  
CONECT    5    3    6   17                                                  
CONECT    6    5    9   18                                                  
CONECT    7    4   13   15                                                  
CONECT    8    4   14   20                                                  
CONECT    9    6   15   19                                                  
CONECT   10   11   13   14                                                  
CONECT   11   10                                                            
CONECT   12    2    4                                                       
CONECT   13    7   10                                                       
CONECT   14    8   10                                                       
CONECT   15    2    7    9                                                  
CONECT   16    1                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    3    9                                                       
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0247107
HETATM    1  N1  UNL     1       3.446  -3.089  -1.074  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.250  -1.908  -0.557  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.310  -1.139  -0.244  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.167   0.092   0.293  1.00  0.00           C  
HETATM    5  S1  UNL     1       5.566   1.119   0.711  1.00  0.00           S  
HETATM    6  C3  UNL     1       2.865   0.525   0.508  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.419   1.680   1.019  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.077   1.584   1.005  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.686   0.400   0.498  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.665  -0.090   0.313  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.525   0.821   0.874  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.657   0.912   0.118  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.839   0.530   0.994  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.873   1.430   2.067  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.524   0.067  -1.095  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.300  -1.081  -0.927  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.033  -0.273  -1.127  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.346   0.570  -1.983  1.00  0.00           O  
HETATM   19  C10 UNL     1       1.803  -0.275   0.182  1.00  0.00           C  
HETATM   20  N5  UNL     1       2.002  -1.501  -0.355  1.00  0.00           N  
HETATM   21  H1  UNL     1       2.651  -3.706  -1.326  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.843   1.075   2.080  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.417   2.363   1.356  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.821  -1.062   0.835  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.783   1.979  -0.230  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.676  -0.515   1.330  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.756   0.651   0.381  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.283   2.196   1.938  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.829   0.556  -2.033  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.815  -1.794  -0.442  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.998  -1.343  -1.458  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.069   1.274  -1.414  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.150  -2.048  -0.575  1.00  0.00           H  
CONECT    1    2    2   21
CONECT    2    3   20
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   22
CONECT    6    7   19   19
CONECT    7    8    8
CONECT    8    9   23
CONECT    9   10   19
CONECT   10   11   17   24
CONECT   11   12
CONECT   12   13   15   25
CONECT   13   14   26   27
CONECT   14   28
CONECT   15   16   17   29
CONECT   16   30
CONECT   17   18   31
CONECT   18   32
CONECT   19   20
CONECT   20   33
END

HMDB0247107
     RDKit          3D
6-Thioguanosine
 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4464   -3.0889   -1.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -1.9076   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -1.1387   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.0918    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.1186    0.7110 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.5246    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.6795    1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.5842    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.4000    0.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.0899    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.8211    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.9120    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.5298    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    1.4304    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.0670   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.0812   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.2730   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    0.5700   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.2752    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.5012   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -3.7058   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.0752    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    2.3627    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -1.0620    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    1.9792   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.5153    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    0.6513    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    2.1964    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.5564   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -1.7944   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.3427   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.2739   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -2.0481   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20  2  1  0
 19  6  2  0
 17 10  1  0
  1 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Hydroxymethyl)-5-(2-imino-6-sulphanyl-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol	Generator
2-amino-9-beta-D-Ribofuranosyl-9H-purine-6-thiol	MeSH
6-Mercaptoguanosine	MeSH
6-Thioguanosine	MeSH
6-Thioguanosine, (beta-D)-isomer	MeSH

Chemical Formula

C₁₀H₁₃N₅O₄S

Average Molecular Weight

299.31

Monoisotopic Molecular Weight

299.068825093

IUPAC Name

2-(hydroxymethyl)-5-(2-imino-6-sulfanyl-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol

Traditional Name

2-(hydroxymethyl)-5-(2-imino-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2S

InChI Identifier

InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)

InChI Key

OTDJAMXESTUWLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Purinethione
Imidazopyrimidine
Purine
Aminopyrimidine
Pyrimidinethione
N-substituted imidazole
Monosaccharide
Pyrimidine
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Primary amine
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
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	-0.32	ALOGPS
logP	-1.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	135.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.33 m³·mol⁻¹	ChemAxon
Polarizability	28.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	158.07	30932474
DeepCCS	[M-H]-	155.712	30932474
DeepCCS	[M-2H]-	188.687	30932474
DeepCCS	[M+Na]+	164.163	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	163.1	32859911
AllCCS	[M+NH4]+	169.6	32859911
AllCCS	[M+Na]+	170.4	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	163.1	32859911
AllCCS	[M+HCOO]-	162.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Thioguanosine	OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2S	4072.7	Standard polar	33892256
6-Thioguanosine	OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2S	2886.2	Standard non polar	33892256
6-Thioguanosine	OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2S	3322.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Thioguanosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2907.5	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2994.4	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3960.7	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #10	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O)C=N2)N1[Si](C)(C)C	2977.2	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #10	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O)C=N2)N1[Si](C)(C)C	3344.3	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #10	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O)C=N2)N1[Si](C)(C)C	4181.7	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #11	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	2906.1	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #11	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	3196.5	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #11	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	4008.5	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C1O[Si](C)(C)C	2964.3	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C1O[Si](C)(C)C	3112.7	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C1O[Si](C)(C)C	4069.4	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #13	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3001.9	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #13	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2996.8	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #13	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3663.3	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #14	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2983.1	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #14	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3264.3	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #14	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	4155.7	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #15	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	2991.6	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #15	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	3258.4	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #15	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	4125.0	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #2	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	2976.7	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #2	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	2980.5	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #2	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	3600.0	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3032.6	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.3	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3590.5	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #4	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C=N2	2890.3	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #4	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C=N2	3271.2	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #4	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C=N2	4104.3	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2944.4	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3174.8	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4165.5	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #6	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2987.5	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #6	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3048.6	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #6	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3707.4	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #7	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C=N2	2891.6	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #7	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C=N2	3256.5	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #7	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C=N2	4080.6	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2953.9	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3167.1	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4144.3	Standard polar	33892256
6-Thioguanosine,4TMS,isomer #9	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	2998.5	Semi standard non polar	33892256
6-Thioguanosine,4TMS,isomer #9	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	3034.1	Standard non polar	33892256
6-Thioguanosine,4TMS,isomer #9	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	3695.1	Standard polar	33892256
6-Thioguanosine,5TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	2895.1	Semi standard non polar	33892256
6-Thioguanosine,5TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	3151.6	Standard non polar	33892256
6-Thioguanosine,5TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	3685.7	Standard polar	33892256
6-Thioguanosine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2956.4	Semi standard non polar	33892256
6-Thioguanosine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3050.7	Standard non polar	33892256
6-Thioguanosine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C(=N)N=C3S[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3752.0	Standard polar	33892256
6-Thioguanosine,5TMS,isomer #3	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2971.1	Semi standard non polar	33892256
6-Thioguanosine,5TMS,isomer #3	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3019.2	Standard non polar	33892256
6-Thioguanosine,5TMS,isomer #3	C[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3510.4	Standard polar	33892256
6-Thioguanosine,5TMS,isomer #4	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2953.9	Semi standard non polar	33892256
6-Thioguanosine,5TMS,isomer #4	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3220.5	Standard non polar	33892256
6-Thioguanosine,5TMS,isomer #4	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3819.4	Standard polar	33892256
6-Thioguanosine,5TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	2969.4	Semi standard non polar	33892256
6-Thioguanosine,5TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	3211.6	Standard non polar	33892256
6-Thioguanosine,5TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=N2)N1[Si](C)(C)C	3799.4	Standard polar	33892256
6-Thioguanosine,5TMS,isomer #6	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2963.3	Semi standard non polar	33892256
6-Thioguanosine,5TMS,isomer #6	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3154.6	Standard non polar	33892256
6-Thioguanosine,5TMS,isomer #6	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3730.9	Standard polar	33892256
6-Thioguanosine,6TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2964.8	Semi standard non polar	33892256
6-Thioguanosine,6TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3121.5	Standard non polar	33892256
6-Thioguanosine,6TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3451.2	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3714.1	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3786.0	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2[NH]C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4178.6	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	3723.1	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	4092.8	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	4197.1	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3664.1	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3953.7	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	4139.9	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3756.2	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3839.1	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4152.1	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3689.0	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3834.9	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3958.6	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3705.2	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	4028.9	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	4176.1	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	3721.2	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	4018.1	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	4152.6	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3646.7	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3827.3	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3926.0	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3741.6	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3816.3	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3893.9	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C=N2	3665.8	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C=N2	4038.4	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C=N2	4210.4	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3758.8	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3913.1	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4224.2	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3690.7	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3889.2	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3996.3	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C=N2	3674.8	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C=N2	4023.7	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C=N2	4191.7	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3768.4	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3907.7	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4206.4	Standard polar	33892256
6-Thioguanosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	3703.1	Semi standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	3880.9	Standard non polar	33892256
6-Thioguanosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	3987.9	Standard polar	33892256
6-Thioguanosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3800.7	Semi standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	4018.6	Standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	4015.1	Standard polar	33892256
6-Thioguanosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3905.5	Semi standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3929.4	Standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(=N)N=C3S[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4039.8	Standard polar	33892256
6-Thioguanosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3825.3	Semi standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	4010.6	Standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3940.5	Standard polar	33892256
6-Thioguanosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3843.4	Semi standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	4101.1	Standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	4034.4	Standard polar	33892256
6-Thioguanosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	3860.2	Semi standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	4089.5	Standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=N2)N1[Si](C)(C)C(C)(C)C	4019.5	Standard polar	33892256
6-Thioguanosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3837.5	Semi standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	4033.4	Standard non polar	33892256
6-Thioguanosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3969.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aec-9140000000-5456fec5289714334f6c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioguanosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 10V, Positive-QTOF	splash10-014i-0913000000-3607f5f7746e3c60ebe7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 20V, Positive-QTOF	splash10-014i-0900000000-4d2b584afc06036ae27f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 40V, Positive-QTOF	splash10-066r-1900000000-3d82546cd3f6bc99d116	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 10V, Negative-QTOF	splash10-00kb-0590000000-95916c51055a71b1db4a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 20V, Negative-QTOF	splash10-0159-0900000000-c8a0e079057578b43262	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 40V, Negative-QTOF	splash10-00xr-0900000000-2a25656aba27ab55731b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 10V, Positive-QTOF	splash10-014i-0904000000-32f7976486cd802508d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 20V, Positive-QTOF	splash10-014i-0900000000-c730a1a38444cac86cb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 40V, Positive-QTOF	splash10-0159-0900000000-1da4313b506421274b8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 10V, Negative-QTOF	splash10-000t-0290000000-fdb6c8fd9ea90f7afd5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 20V, Negative-QTOF	splash10-00lr-1900000000-90c67060b69510e7e9e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioguanosine 40V, Negative-QTOF	splash10-05ur-1900000000-8d2206d6556614571e8d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

232183

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 6-Thioguanosine (HMDB0247107)

MOL for HMDB0247107 (6-Thioguanosine)

3D MOL for HMDB0247107 (6-Thioguanosine)

3D SDF for HMDB0247107 (6-Thioguanosine)

3D-SDF for HMDB0247107 (6-Thioguanosine)

PDB for HMDB0247107 (6-Thioguanosine)

3D PDB for HMDB0247107 (6-Thioguanosine)

SMILES for HMDB0247107 (6-Thioguanosine)

INCHI for HMDB0247107 (6-Thioguanosine)

Structure for HMDB0247107 (6-Thioguanosine)

3D Structure for HMDB0247107 (6-Thioguanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra