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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:00:51 UTC

Update Date

2021-09-14 14:58:45 UTC

HMDB ID

HMDB0060413

Secondary Accession Numbers

HMDB60413

Metabolite Identification

Common Name

6-Methylthioguanosine monophosphate

Description

6-Methylthioguanosine monophosphate belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Tioguanine, formerly thioguanine, is a drug that is used in the treatment of cancer. 6-Methylthioguanosine monophosphate is a very strong basic compound (based on its pKa). 6-Methylthioguanosine monophosphate exists in all living organisms, ranging from bacteria to humans. 6-Methylthioguanosine monophosphate is a metabolite of tioguanine. It is a guanine analog.

Structure

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

HMDB0060413
     RDKit          3D
6-Methylthioguanosine monophosphate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.4051    0.1193   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007   -1.5138   -0.4516 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.5024   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -2.6620    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -2.6426    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -3.7265    0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.5249    0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -0.3462   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.3424   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.9162   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.6807   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.8944   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.3181   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7900    0.3536   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.7466   -0.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0846   -0.2717   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.2626    0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.7668    0.1536 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7681   -1.3643    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0604   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.0398   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.8835    1.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5288    1.6126    1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.6282    1.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5626    2.9978    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337    0.0161   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.7683   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5803   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -4.6208    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.5132    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    2.7299   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.2170   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    1.7311   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.2627    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.3576   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    0.6667   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -1.6064   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -0.1260    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.1785    2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.3072    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    3.5211    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  9  3  1  0
 24 13  1  0
 12  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 13 32  1  6
 15 33  1  6
 16 34  1  0
 16 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  1
 23 39  1  0
 24 40  1  1
 25 41  1  0
M  END

  Mrv0541 05161318002D          

 25 27  0  0  0  0            999 V2000
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  2  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  2  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  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  2  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
   -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
   -3.9391   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -3.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    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
   -3.2716   -3.8642    0.0000 P   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
  4  2  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 10 16  1  1  0  0  0
  6 17  1  6  0  0  0
  7 18  1  6  0  0  0
 22  2  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060413

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC(=N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
QJRQZGPABIMRAZ-KQYNXXCUSA-N

> <FORMULA>
C11H16N5O7PS

> <MOLECULAR_WEIGHT>
393.313

> <EXACT_MASS>
393.050805093

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11193429857628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-3,9-dihydro-2H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.637251480203613

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.352400829783616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3300852250564779

> <JCHEM_PKA_STRONGEST_BASIC>
5.570884567540957

> <JCHEM_POLAR_SURFACE_AREA>
182.51

> <JCHEM_REFRACTIVITY>
96.85309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-3H-purin-9-yl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060413
     RDKit          3D
6-Methylthioguanosine monophosphate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.4051    0.1193   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007   -1.5138   -0.4516 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.5024   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -2.6620    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -2.6426    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -3.7265    0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.5249    0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -0.3462   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.3424   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.9162   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.6807   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.8944   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.3181   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7900    0.3536   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.7466   -0.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0846   -0.2717   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.2626    0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.7668    0.1536 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7681   -1.3643    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0604   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.0398   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.8835    1.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5288    1.6126    1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.6282    1.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5626    2.9978    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337    0.0161   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.7683   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5803   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -4.6208    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.5132    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    2.7299   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.2170   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    1.7311   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.2627    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.3576   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    0.6667   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -1.6064   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -0.1260    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.1785    2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.3072    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    3.5211    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  9  3  1  0
 24 13  1  0
 12  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 13 32  1  6
 15 33  1  6
 16 34  1  0
 16 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  1
 23 39  1  0
 24 40  1  1
 25 41  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+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      -7.353  -8.119   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.012  -5.967   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.202  -8.459   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.861  -6.308   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -6.107  -7.213   0.000  0.00  0.00           P+0
HETATM   25  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2    4   22                                                       
CONECT    3   13   16                                                       
CONECT    4    2    6   23                                                  
CONECT    5    8    9   13                                                  
CONECT    6    4    7   17                                                  
CONECT    7    6   10   18                                                  
CONECT    8    5   14   16                                                  
CONECT    9    5   15   25                                                  
CONECT   10    7   16   23                                                  
CONECT   11   12   14   15                                                  
CONECT   12   11                                                            
CONECT   13    3    5                                                       
CONECT   14    8   11                                                       
CONECT   15    9   11                                                       
CONECT   16    3    8   10                                                  
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21   24                                                            
CONECT   22    2   24                                                       
CONECT   23    4   10                                                       
CONECT   24   19   20   21   22                                             
CONECT   25    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0060413
HETATM    1  C1  UNL     1      -6.405   0.119  -0.930  1.00  0.00           C  
HETATM    2  S1  UNL     1      -5.801  -1.514  -0.452  1.00  0.00           S  
HETATM    3  C2  UNL     1      -4.030  -1.502  -0.196  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.452  -2.662   0.165  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.118  -2.643   0.355  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.530  -3.727   0.700  1.00  0.00           N  
HETATM    7  N3  UNL     1      -1.381  -1.525   0.195  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.932  -0.346  -0.167  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.318  -0.342  -0.370  1.00  0.00           C  
HETATM   10  N4  UNL     1      -3.615   0.916  -0.714  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.506   1.681  -0.736  1.00  0.00           C  
HETATM   12  N5  UNL     1      -1.472   0.894  -0.397  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.109   1.318  -0.300  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.790   0.354  -0.753  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.983   0.747  -0.200  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.085  -0.272  -0.357  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.224   0.263   0.247  1.00  0.00           O  
HETATM   18  P1  UNL     1       5.549  -0.767   0.154  1.00  0.00           P  
HETATM   19  O3  UNL     1       5.768  -1.364   1.529  1.00  0.00           O  
HETATM   20  O4  UNL     1       6.951   0.060  -0.263  1.00  0.00           O  
HETATM   21  O5  UNL     1       5.221  -2.040  -0.930  1.00  0.00           O  
HETATM   22  C10 UNL     1       1.605   0.884   1.278  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.529   1.613   1.985  1.00  0.00           O  
HETATM   24  C11 UNL     1       0.272   1.628   1.131  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.563   2.998   1.203  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.434   0.016  -1.333  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.485   0.768  -0.025  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.793   0.580  -1.730  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.054  -4.621   0.837  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.346  -1.513   0.343  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.533   2.730  -0.991  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.039   2.217  -0.967  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.279   1.731  -0.556  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.816  -1.263   0.001  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.276  -0.358  -1.459  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.828   0.667  -1.039  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.881  -1.606  -1.762  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.421  -0.126   1.693  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.616   1.178   2.892  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.466   1.307   1.865  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.083   3.521   0.516  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    6    7
CONECT    6   29
CONECT    7    8   30
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11   11
CONECT   11   12   31
CONECT   12   13
CONECT   13   14   24   32
CONECT   14   15
CONECT   15   16   22   33
CONECT   16   17   34   35
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   36
CONECT   21   37
CONECT   22   23   24   38
CONECT   23   39
CONECT   24   25   40
CONECT   25   41
END

HMDB0060413
     RDKit          3D
6-Methylthioguanosine monophosphate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.4051    0.1193   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007   -1.5138   -0.4516 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.5024   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -2.6620    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -2.6426    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -3.7265    0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.5249    0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -0.3462   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.3424   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.9162   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.6807   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.8944   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.3181   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7900    0.3536   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.7466   -0.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0846   -0.2717   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.2626    0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.7668    0.1536 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7681   -1.3643    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0604   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.0398   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.8835    1.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5288    1.6126    1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.6282    1.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5626    2.9978    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337    0.0161   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.7683   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5803   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -4.6208    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.5132    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    2.7299   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.2170   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    1.7311   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.2627    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.3576   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    0.6667   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -1.6064   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -0.1260    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.1785    2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.3072    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    3.5211    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  9  3  1  0
 24 13  1  0
 12  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 13 32  1  6
 15 33  1  6
 16 34  1  0
 16 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  1
 23 39  1  0
 24 40  1  1
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Methylthioguanosine monophosphoric acid	Generator

Chemical Formula

C₁₁H₁₆N₅O₇PS

Average Molecular Weight

393.313

Monoisotopic Molecular Weight

393.050805093

IUPAC Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-3,9-dihydro-2H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-imino-6-(methylsulfanyl)-3H-purin-9-yl]oxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CSC1=NC(=N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

InChI Key

QJRQZGPABIMRAZ-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Purinethione
Imidazopyrimidine
Purine
Monoalkyl phosphate
Pyrimidinethione
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecule (CHEBI:80611 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060413)

Organ

Liver (HMDB: HMDB0060413)
Kidney (HMDB: HMDB0060413)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060413)

Source

Endogenous

Endogenous (HMDB: HMDB0060413)

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
Water Solubility	2.41 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.33	ChemAxon
pKa (Strongest Basic)	5.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.85 m³·mol⁻¹	ChemAxon
Polarizability	35.11 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
DarkChem	[M+H]+	186.679	31661259
DarkChem	[M-H]-	185.666	31661259
DeepCCS	[M+H]+	171.25	30932474
DeepCCS	[M-H]-	168.854	30932474
DeepCCS	[M-2H]-	202.311	30932474
DeepCCS	[M+Na]+	178.187	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methylthioguanosine monophosphate	CSC1=NC(=N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	4678.3	Standard polar	33892256
6-Methylthioguanosine monophosphate	CSC1=NC(=N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	3014.8	Standard non polar	33892256
6-Methylthioguanosine monophosphate	CSC1=NC(=N)NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	3703.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methylthioguanosine monophosphate,1TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3265.4	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TMS,isomer #2	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3242.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TMS,isomer #3	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3395.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3293.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TMS,isomer #5	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3310.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3172.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3367.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3304.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #2	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3329.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #3	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3163.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #4	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3247.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #5	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3311.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #6	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3148.8	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #7	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3225.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3389.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TMS,isomer #9	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3266.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3281.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3218.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4999.9	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3293.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3428.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5100.6	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3199.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3525.0	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	5411.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #12	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3264.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #12	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3498.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #12	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	4807.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #13	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3362.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #13	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3437.9	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #13	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	4896.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #14	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3323.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #14	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3466.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #14	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	5103.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #2	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3109.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #2	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3554.6	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #2	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5340.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3163.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3435.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5439.8	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #4	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3338.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #4	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3224.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #4	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4739.7	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3215.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3492.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4996.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3310.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3421.5	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5082.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #7	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3214.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #7	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3521.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #7	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	5397.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3320.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3225.8	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4775.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #9	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3208.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #9	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3493.9	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TMS,isomer #9	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5021.4	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3301.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3140.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4516.0	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #10	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3276.4	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #10	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3365.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #10	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4751.4	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3327.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3353.6	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #11	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	4559.6	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #2	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3206.1	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #2	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3410.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #2	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4724.8	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3281.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3310.9	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4804.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3176.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3438.0	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5016.1	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3248.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3398.6	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4470.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3338.1	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3293.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4552.6	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #7	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3288.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #7	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3365.6	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #7	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4732.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #8	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3242.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #8	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3403.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #8	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4508.1	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #9	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3328.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #9	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3299.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TMS,isomer #9	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4584.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #1	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3261.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #1	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3316.5	Standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #1	CSC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4252.5	Standard polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #2	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3337.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #2	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3191.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #2	CSC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4322.4	Standard polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #3	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3281.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #3	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3288.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #3	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4426.9	Standard polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3321.8	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3266.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #4	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4218.6	Standard polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3314.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3268.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,5TMS,isomer #5	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4253.1	Standard polar	33892256
6-Methylthioguanosine monophosphate,6TMS,isomer #1	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3339.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,6TMS,isomer #1	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3196.5	Standard non polar	33892256
6-Methylthioguanosine monophosphate,6TMS,isomer #1	CSC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4020.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,1TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3515.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TBDMS,isomer #2	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3491.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TBDMS,isomer #3	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3625.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TBDMS,isomer #4	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3542.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,1TBDMS,isomer #5	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3532.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3594.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3765.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3691.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #2	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3723.1	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #3	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3603.1	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #4	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3688.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #5	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3699.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #6	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3592.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #7	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3663.1	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3772.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,2TBDMS,isomer #9	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3685.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3802.8	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3781.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5093.7	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3858.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3889.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #10	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5086.0	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3796.9	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4048.8	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5267.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #12	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3847.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #12	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3967.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #12	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4924.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #13	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3910.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #13	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3852.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #13	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4948.4	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #14	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3885.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #14	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3985.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #14	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	5070.0	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #2	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3712.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #2	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4064.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #2	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5284.8	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3760.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3903.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5308.9	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #4	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3872.4	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #4	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3748.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #4	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4905.3	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #5	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3811.4	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #5	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4009.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #5	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5045.7	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3875.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3884.0	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5068.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #7	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3802.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #7	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4045.1	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #7	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5253.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3852.2	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3753.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #8	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4941.1	Standard polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #9	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3804.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #9	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4014.8	Standard non polar	33892256
6-Methylthioguanosine monophosphate,3TBDMS,isomer #9	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5067.9	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3987.4	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3797.8	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #1	CSC1=NC(=N)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4741.0	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #10	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4016.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #10	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4009.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #10	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4761.1	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4050.3	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3951.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #11	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4663.8	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #2	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3948.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #2	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4053.2	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #2	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4803.9	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3981.1	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3903.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #3	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4826.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #4	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3929.0	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #4	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4072.3	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #4	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4932.1	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #5	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4000.4	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #5	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3999.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #5	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4645.8	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4036.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3851.0	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #6	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4669.2	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #7	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4025.5	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #7	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4009.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #7	CSC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4743.6	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #8	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3992.6	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #8	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4005.4	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #8	CSC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4681.4	Standard polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #9	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4024.7	Semi standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #9	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3855.7	Standard non polar	33892256
6-Methylthioguanosine monophosphate,4TBDMS,isomer #9	CSC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4701.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylthioguanosine monophosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9522000000-3403ebc7adb3022b192e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylthioguanosine monophosphate GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9212210000-826515ef4afb0f78db08	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylthioguanosine monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-Methylthioguanosine monophosphate 10V, Positive-QTOF	splash10-001i-1913000000-49ad96d444fce5e0872b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 20V, Positive-QTOF	splash10-001i-0900000000-17c5e0553a534f25a927	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 40V, Positive-QTOF	splash10-001i-1900000000-637df8d43a54f8b2aa75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 10V, Negative-QTOF	splash10-0036-7609000000-4f482ce6d034cf986dd8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 20V, Negative-QTOF	splash10-0059-9700000000-c88542d3c83c94042b24	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 40V, Negative-QTOF	splash10-004i-9100000000-f0ca318ca5860e261825	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 10V, Positive-QTOF	splash10-001l-0906000000-98f87a91c8b94db96ab2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 20V, Positive-QTOF	splash10-001i-0900000000-cbe811feacb52071a1ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 40V, Positive-QTOF	splash10-001i-1900000000-67c7130f13e1ad502609	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 10V, Negative-QTOF	splash10-002f-9008000000-a4002c9501db3d5cf975	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 20V, Negative-QTOF	splash10-004i-9102000000-d8829e667efd4c722653	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylthioguanosine monophosphate 40V, Negative-QTOF	splash10-004i-9101000000-bfb988818044519e02d6	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

C16620

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21820757

PDB ID

Not Available

ChEBI ID

80614

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Thiopurine S-methyltransferase

General function:: Involved in thiopurine S-methyltransferase activity
Specific function:: Catalyzes the S-methylation of thiopurine drugs such as 6-mercaptopurine.
Gene Name:: TPMT
Uniprot ID:: P51580
Molecular weight:: 28180.09

Reactions

6-Thioguanosine monophosphate + S-Adenosylmethionine → 6-Methylthioguanosine monophosphate + S-Adenosylhomocysteine	details

Showing metabocard for 6-Methylthioguanosine monophosphate (HMDB0060413)

MOL for HMDB0060413 (6-Methylthioguanosine monophosphate)

3D MOL for HMDB0060413 (6-Methylthioguanosine monophosphate)

3D SDF for HMDB0060413 (6-Methylthioguanosine monophosphate)

3D-SDF for HMDB0060413 (6-Methylthioguanosine monophosphate)

PDB for HMDB0060413 (6-Methylthioguanosine monophosphate)

3D PDB for HMDB0060413 (6-Methylthioguanosine monophosphate)

SMILES for HMDB0060413 (6-Methylthioguanosine monophosphate)

INCHI for HMDB0060413 (6-Methylthioguanosine monophosphate)

Structure for HMDB0060413 (6-Methylthioguanosine monophosphate)

3D Structure for HMDB0060413 (6-Methylthioguanosine monophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions