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Showing metabocard for 2-Methylthio-adenosine-5'-diphosphate (HMDB0245196)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:17:27 UTC
Update Date2021-09-26 22:53:31 UTC
HMDB IDHMDB0245196
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylthio-adenosine-5'-diphosphate
Description2-Methylthio-adenosine-5'-diphosphate belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review a significant number of articles have been published on 2-Methylthio-adenosine-5'-diphosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylthio-adenosine-5'-diphosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylthio-adenosine-5'-diphosphate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)


  Mrv1652309112100172D          

 29 31  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   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
    1.3556    0.6979    0.0000 N   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
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)

HMDB0245196
     RDKit          3D
2-Methylthio-adenosine-5'-diphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.9320    0.6173    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.8716    1.0580 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.9647   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    0.6553   -1.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -0.0185   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973   -0.3416   -3.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.4214   -2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.0911   -3.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.1855   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.5771   -1.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.4612   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    0.7619    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.6180    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.1761    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    0.4838    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.0253    0.2276 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3944    2.2860    1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.3870   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -0.2269    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    0.0203    0.0809 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2375    1.4265    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.0717    0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -0.2242   -1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -0.8361    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.1088    3.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.4931    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -1.6089    1.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.0979   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    0.5808   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.1649    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -0.0558    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    0.0521    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.8332   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -0.0863   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.6637   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -0.6535   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.1527    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    2.2563    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.9693    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307    0.6160   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182   -0.7019    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943   -1.0047   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -1.1937    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.4729    3.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.4536    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -1.1691    1.9707 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  2  0
 29  3  1  0
 28  7  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
Download

3D SDF for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)


  Mrv1652309112100172D          

 29 31  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   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
    1.3556    0.6979    0.0000 N   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
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245196

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)

> <INCHI_KEY>
WLMZTKAZJUWXCB-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O10P2S

> <MOLECULAR_WEIGHT>
473.29

> <EXACT_MASS>
473.017136937

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56956384971882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-3.5076904363611265

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.166792471463095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7715811739404312

> <JCHEM_PKA_STRONGEST_BASIC>
4.213348275815044

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999997

> <JCHEM_REFRACTIVITY>
97.64630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({5-[6-amino-2-(methylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)

HMDB0245196
     RDKit          3D
2-Methylthio-adenosine-5'-diphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.9320    0.6173    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.8716    1.0580 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.9647   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    0.6553   -1.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -0.0185   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973   -0.3416   -3.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.4214   -2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.0911   -3.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.1855   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.5771   -1.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.4612   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    0.7619    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.6180    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.1761    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    0.4838    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.0253    0.2276 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3944    2.2860    1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.3870   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -0.2269    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    0.0203    0.0809 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2375    1.4265    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.0717    0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -0.2242   -1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -0.8361    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -1.1088    3.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.4931    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -1.6089    1.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.0979   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    0.5808   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.1649    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -0.0558    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    0.0521    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.8332   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -0.0863   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.6637   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -0.6535   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.1527    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    2.2563    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.9693    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307    0.6160   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182   -0.7019    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943   -1.0047   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -1.1937    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.4729    3.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -2.4536    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -1.1691    1.9707 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  2  0
 29  3  1  0
 28  7  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
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PDB for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.198   1.303   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.293  -4.320   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -4.539  -5.226   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -5.444  -3.980   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.634  -6.471   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.785  -6.131   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -5.624  -7.662   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -5.463  -9.194   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.156  -7.823   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.093  -7.501   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   15                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END
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3D PDB for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)

COMPND    HMDB0245196
HETATM    1  C1  UNL     1       5.932   0.617   2.166  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.200   1.872   1.058  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.414   0.965  -0.289  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.103   0.655  -1.402  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.577  -0.019  -2.443  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.297  -0.342  -3.605  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.254  -0.421  -2.376  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.424  -1.091  -3.200  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.232  -1.186  -2.582  1.00  0.00           C  
HETATM   10  N4  UNL     1       1.299  -0.577  -1.364  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.246  -0.461  -0.404  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.194   0.762   0.231  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.457   0.618   1.427  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.865   1.176   1.366  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.568   0.484   0.378  1.00  0.00           O  
HETATM   16  P1  UNL     1      -4.144   1.025   0.228  1.00  0.00           P  
HETATM   17  O3  UNL     1      -4.394   2.286   1.018  1.00  0.00           O  
HETATM   18  O4  UNL     1      -4.425   1.387  -1.406  1.00  0.00           O  
HETATM   19  O5  UNL     1      -5.184  -0.227   0.669  1.00  0.00           O  
HETATM   20  P2  UNL     1      -6.745   0.020   0.081  1.00  0.00           P  
HETATM   21  O6  UNL     1      -7.238   1.427   0.378  1.00  0.00           O  
HETATM   22  O7  UNL     1      -7.795  -1.072   0.837  1.00  0.00           O  
HETATM   23  O8  UNL     1      -6.816  -0.224  -1.592  1.00  0.00           O  
HETATM   24  C9  UNL     1      -0.488  -0.836   1.790  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.020  -1.109   3.059  1.00  0.00           O  
HETATM   26  C10 UNL     1       0.336  -1.493   0.701  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.665  -1.609   1.100  1.00  0.00           O  
HETATM   28  C11 UNL     1       2.558  -0.098  -1.229  1.00  0.00           C  
HETATM   29  N5  UNL     1       3.127   0.581  -0.207  1.00  0.00           N  
HETATM   30  H1  UNL     1       6.375   1.165   3.022  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.116  -0.056   2.505  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.708   0.052   1.592  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.206  -0.833  -3.525  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.915  -0.086  -4.534  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.334  -1.664  -2.962  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.720  -0.653  -0.928  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.046   1.153   2.272  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.877   2.256   1.217  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.388   0.969   2.322  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.131   0.616  -1.982  1.00  0.00           H  
HETATM   41  H12 UNL     1      -8.718  -0.702   0.737  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.294  -1.005  -1.883  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.556  -1.194   1.746  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.457  -0.473   3.680  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.096  -2.454   0.360  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.819  -1.169   1.971  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   33   34
CONECT    7    8   28
CONECT    8    9    9
CONECT    9   10   35
CONECT   10   11   28
CONECT   11   12   26   36
CONECT   12   13
CONECT   13   14   24   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   40
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   41
CONECT   23   42
CONECT   24   25   26   43
CONECT   25   44
CONECT   26   27   45
CONECT   27   46
CONECT   28   29   29
END
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SMILES for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)

CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1
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INCHI for HMDB0245196 (2-Methylthio-adenosine-5'-diphosphate)

InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methylthio-adenosine-5'-diphosphoric acidGenerator
{[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonateHMDB
{[({5-[6-amino-2-(methylsulphanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonateHMDB
{[({5-[6-amino-2-(methylsulphanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonic acidHMDB
Chemical FormulaC11H17N5O10P2S
Average Molecular Weight473.29
Monoisotopic Molecular Weight473.017136937
IUPAC Name{[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}phosphonic acid
Traditional Name({5-[6-amino-2-(methylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy(hydroxy)phosphoryl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1
InChI Identifier
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)
InChI KeyWLMZTKAZJUWXCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside diphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aryl thioether
  • Aminopyrimidine
  • Alkylarylthioether
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Monosaccharide
  • Pyrimidine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-3.5ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)4.21ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area232.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity97.65 m³·mol⁻¹ChemAxon
Polarizability39.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+183.8830932474
DeepCCS[M-H]-181.38830932474
DeepCCS[M-2H]-216.32230932474
DeepCCS[M+Na]+192.36730932474
AllCCS[M+H]+196.632859911
AllCCS[M+H-H2O]+194.632859911
AllCCS[M+NH4]+198.432859911
AllCCS[M+Na]+198.932859911
AllCCS[M-H]-186.732859911
AllCCS[M+Na-2H]-186.932859911
AllCCS[M+HCOO]-187.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylthio-adenosine-5'-diphosphateCSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N14708.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphateCSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N13073.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphateCSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N14168.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13821.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13485.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N16118.8Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #10CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13872.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #10CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13645.0Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #10CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N15994.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13856.8Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13567.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N16025.6Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #12CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13853.9Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #12CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13637.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #12CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N16012.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #13CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13818.9Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #13CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13739.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #13CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N16111.4Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #14CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13891.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #14CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13673.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #14CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N15867.3Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #15CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13900.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #15CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13778.6Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #15CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N15806.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #16CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N13876.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #16CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N13872.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #16CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N15913.3Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #17CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13906.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #17CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13769.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #17CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N15838.4Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #18CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13862.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #18CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13868.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #18CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N15941.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #2CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13823.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #2CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13484.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #2CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N16105.7Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #3CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13846.8Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #3CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13521.3Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #3CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N16139.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #4CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13859.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #4CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13568.8Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #4CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15967.6Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #5CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13878.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #5CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13629.0Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #5CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N15975.8Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13860.8Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13555.9Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N16013.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #7CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13858.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #7CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13623.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #7CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15998.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13825.3Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13722.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N16097.8Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #9CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13854.9Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #9CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13584.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TMS,isomer #9CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15982.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13792.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13494.8Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15740.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #10CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13787.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #10CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13750.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #10CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15607.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13813.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13567.9Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15613.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #12CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13838.4Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #12CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13660.8Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #12CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15535.4Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #13CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13791.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #13CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N13769.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #13CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N15585.7Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #14CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13839.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #14CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13646.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #14CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15548.3Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #15CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13785.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #15CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13767.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #15CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15621.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #16CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13881.9Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #16CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13753.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #16CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N15339.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #17CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13831.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #17CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N13873.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #17CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N15418.6Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #18CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13837.9Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #18CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13866.0Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #18CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N15428.3Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #2CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13821.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #2CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13555.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #2CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15646.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #3CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13790.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #3CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13477.8Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #3CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15768.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #4CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13802.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #4CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13553.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #4CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15679.7Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #5CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13775.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #5CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13655.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #5CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15731.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13817.8Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13552.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15597.7Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #7CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13841.6Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #7CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13645.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #7CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15517.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13797.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N13749.3Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N15565.8Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #9CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13842.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #9CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13633.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,4TMS,isomer #9CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15535.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13770.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13473.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15388.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #10CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13789.3Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #10CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13773.0Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #10CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15130.8Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #11CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13794.8Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #11CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13756.3Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #11CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15124.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #12CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13836.4Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #12CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N13831.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #12CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N14940.3Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #2CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13804.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #2CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13567.6Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #2CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15209.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #3CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13774.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #3CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13663.0Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #3CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15220.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #4CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13806.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #4CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13553.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #4CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15208.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #5CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13764.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #5CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N13667.9Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #5CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N15274.4Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #6CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13839.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #6CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13627.7Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #6CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15056.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #7CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13794.3Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #7CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13749.6Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #7CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15112.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13798.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N13740.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #8CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N15113.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #9CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13836.9Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #9CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N13647.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,5TMS,isomer #9CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N15074.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14414.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N13967.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #1CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N16206.6Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #10CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14415.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #10CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14159.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #10CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N16058.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14419.4Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14032.9Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #11CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N16122.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #12CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14413.0Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #12CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14165.8Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #12CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N16077.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #13CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14363.3Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #13CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14243.6Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #13CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N16075.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #14CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14440.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #14CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14096.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #14CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N15967.6Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #15CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14447.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #15CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14261.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #15CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N15917.8Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #16CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N14409.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #16CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N14334.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #16CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N15942.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #17CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14451.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #17CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14230.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #17CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N15949.9Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #18CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14396.6Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #18CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N14341.3Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #18CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N15966.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #2CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14405.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #2CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N13974.2Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #2CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N16197.0Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #3CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14375.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #3CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N14052.5Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #3CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N16159.1Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #4CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14416.5Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #4CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14048.6Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #4CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N16058.2Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #5CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14419.4Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #5CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14137.8Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #5CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N16039.7Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14419.8Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14014.9Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #6CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N16109.5Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #7CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14413.1Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #7CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14145.9Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #7CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N16063.6Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #8CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14364.2Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #8CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N14224.1Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #8CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N16063.4Standard polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #9CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14413.7Semi standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #9CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N14071.4Standard non polar33892256
2-Methylthio-adenosine-5'-diphosphate,3TBDMS,isomer #9CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N16074.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-6961300000-ec619eb0d1bb0c46e65b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate 10V, Positive-QTOFsplash10-00di-0100900000-d5f5ff1479470c349d962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate 20V, Positive-QTOFsplash10-001i-0910000000-28549d2439fb8ea1743f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate 40V, Positive-QTOFsplash10-001i-1900000000-71bc205efcc9d5fdc6502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate 10V, Negative-QTOFsplash10-00di-0101900000-28212de6b0c7e28153c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate 20V, Negative-QTOFsplash10-004i-9202200000-a0a6bd51c49d1b8058732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylthio-adenosine-5'-diphosphate 40V, Negative-QTOFsplash10-004i-9100000000-0cde978c44b93ea8f08e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1523
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]