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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 17:48:04 UTC

Update Date

2021-09-14 15:38:59 UTC

HMDB ID

HMDB0060660

Secondary Accession Numbers

HMDB60660

Metabolite Identification

Common Name

6-Mercaptopurine ribonucleoside 5'-diphosphate

Description

6-Mercaptopurine ribonucleoside 5'-diphosphate, also known as 6-thioinosine-5'-diphosphate or 6-MPR 5'-DP, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. 6-Mercaptopurine ribonucleoside 5'-diphosphate is a metabolite of mercaptopurine. 6-Mercaptopurine ribonucleoside 5'-diphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine.

Structure

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

 
  Mrv0541 06181310482D          
 
 27 29  0  0  1  0            999 V2000
   17.3903  -10.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770  -10.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3552  -11.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8935   -9.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770   -9.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809  -10.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6927  -10.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1068  -11.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3903   -9.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809   -9.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5848  -10.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0302  -11.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2787  -11.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5622  -12.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5848   -9.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809   -8.4467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2435  -10.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818  -12.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1193   -9.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -9.9787    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4631   -9.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -9.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912  -10.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -9.9787    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8069   -9.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350  -10.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -9.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0060660
     RDKit          3D
6-Mercaptopurine ribonucleoside 5'-diphosphate
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.5593    2.0682    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.7279    0.8255 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9025    0.8983   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -0.3763    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.2172    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9983    0.7258 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3066   -1.9562    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -1.8868   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.3761   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.9035   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.2829   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7129   -0.8116   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.1883   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7322   -0.0503    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.1388    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.1855    1.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.5862    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -1.0206    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -1.1334    2.4992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522   -1.3535   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -1.2787   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.8513   -1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.4971   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.4952   -0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4155    2.5179   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.1830   -0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0408    1.9004   -1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.7181   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.2438    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -1.5178   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.5744    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.9977   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.4891   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.2510   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.5008    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131   -0.0648    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339   -1.5607   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    1.8407    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    3.0002   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.4782    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    2.8721   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  6
 13 34  1  6
 15 35  1  0
 19 36  1  0
 21 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  1
 27 41  1  0
M  END

 
  Mrv0541 06181310482D          
 
 27 29  0  0  1  0            999 V2000
   17.3903  -10.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770  -10.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3552  -11.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8935   -9.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770   -9.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809  -10.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6927  -10.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1068  -11.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3903   -9.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809   -9.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5848  -10.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0302  -11.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2787  -11.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5622  -12.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5848   -9.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809   -8.4467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2435  -10.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818  -12.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1193   -9.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -9.9787    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4631   -9.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -9.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912  -10.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -9.9787    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8069   -9.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350  -10.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -9.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060660

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
MHJZYMCYLFGDRD-KQYNXXCUSA-N

> <FORMULA>
C10H14N4O10P2S

> <MOLECULAR_WEIGHT>
444.251

> <EXACT_MASS>
443.990586402

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.919692864728994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.9045583126470207

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2112750961443455

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7948425465403375

> <JCHEM_PKA_STRONGEST_BASIC>
0.502205790383556

> <JCHEM_POLAR_SURFACE_AREA>
206.57999999999998

> <JCHEM_REFRACTIVITY>
88.25079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-thioinosine-5'-diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060660
     RDKit          3D
6-Mercaptopurine ribonucleoside 5'-diphosphate
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.5593    2.0682    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.7279    0.8255 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9025    0.8983   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -0.3763    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.2172    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9983    0.7258 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3066   -1.9562    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -1.8868   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.3761   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.9035   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.2829   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7129   -0.8116   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.1883   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7322   -0.0503    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.1388    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.1855    1.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.5862    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -1.0206    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -1.1334    2.4992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522   -1.3535   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -1.2787   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.8513   -1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.4971   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.4952   -0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4155    2.5179   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.1830   -0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0408    1.9004   -1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.7181   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.2438    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -1.5178   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.5744    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.9977   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.4891   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.2510   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.5008    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131   -0.0648    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339   -1.5607   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    1.8407    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    3.0002   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.4782    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    2.8721   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  6
 13 34  1  6
 15 35  1  0
 19 36  1  0
 21 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  1
 27 41  1  0
M  END

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  N   UNK     0      32.462 -19.864   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      33.930 -19.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.530 -20.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.534 -18.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.930 -17.854   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      35.244 -20.095   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      29.293 -19.709   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      30.066 -22.028   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      32.462 -17.390   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.244 -17.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.558 -19.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.056 -20.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.520 -22.028   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      30.916 -23.187   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      36.558 -17.854   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0      35.244 -15.767   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      26.588 -20.173   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.593 -23.187   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.356 -18.627   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      24.810 -18.627   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      23.264 -18.627   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.810 -17.158   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.810 -20.173   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      21.719 -18.627   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      20.173 -18.627   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.719 -20.173   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.719 -17.081   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0060660
HETATM    1  O1  UNL     1       6.559   2.068   1.385  1.00  0.00           O  
HETATM    2  P1  UNL     1       6.137   0.728   0.825  1.00  0.00           P  
HETATM    3  O2  UNL     1       5.902   0.898  -0.833  1.00  0.00           O  
HETATM    4  O3  UNL     1       7.388  -0.376   1.165  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.714   0.217   1.607  1.00  0.00           O  
HETATM    6  P2  UNL     1       3.941  -0.998   0.726  1.00  0.00           P  
HETATM    7  O5  UNL     1       3.307  -1.956   1.718  1.00  0.00           O  
HETATM    8  O6  UNL     1       5.114  -1.887  -0.142  1.00  0.00           O  
HETATM    9  O7  UNL     1       2.779  -0.376  -0.301  1.00  0.00           O  
HETATM   10  C1  UNL     1       1.511  -0.903  -0.063  1.00  0.00           C  
HETATM   11  C2  UNL     1       0.538  -0.283  -1.035  1.00  0.00           C  
HETATM   12  O8  UNL     1      -0.713  -0.812  -0.790  1.00  0.00           O  
HETATM   13  C3  UNL     1      -1.640   0.188  -0.854  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.732  -0.050   0.078  1.00  0.00           N  
HETATM   15  C4  UNL     1      -2.693   0.139   1.409  1.00  0.00           C  
HETATM   16  N2  UNL     1      -3.890  -0.185   1.955  1.00  0.00           N  
HETATM   17  C5  UNL     1      -4.714  -0.586   0.992  1.00  0.00           C  
HETATM   18  C6  UNL     1      -6.023  -1.021   0.987  1.00  0.00           C  
HETATM   19  S1  UNL     1      -6.968  -1.133   2.499  1.00  0.00           S  
HETATM   20  N3  UNL     1      -6.552  -1.353  -0.203  1.00  0.00           N  
HETATM   21  C7  UNL     1      -5.865  -1.279  -1.359  1.00  0.00           C  
HETATM   22  N4  UNL     1      -4.590  -0.851  -1.321  1.00  0.00           N  
HETATM   23  C8  UNL     1      -3.973  -0.497  -0.190  1.00  0.00           C  
HETATM   24  C9  UNL     1      -0.943   1.495  -0.567  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.416   2.518  -1.412  1.00  0.00           O  
HETATM   26  C10 UNL     1       0.491   1.183  -0.821  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.041   1.900  -1.871  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.788   0.718  -1.273  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.965  -1.244   1.353  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.243  -1.518  -1.055  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.201  -0.574   0.958  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.526  -1.998  -0.178  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.915  -0.489  -2.057  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.021   0.251  -1.894  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.812   0.501   1.938  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.913  -0.065   2.489  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.334  -1.561  -2.315  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.149   1.841   0.466  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.184   3.000  -0.991  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.068   1.478   0.104  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.997   2.872  -1.645  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   28
CONECT    4   29
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   30
CONECT    9   10
CONECT   10   11   31   32
CONECT   11   12   26   33
CONECT   12   13
CONECT   13   14   24   34
CONECT   14   15   23
CONECT   15   16   16   35
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   36
CONECT   20   21   21
CONECT   21   22   37
CONECT   22   23   23
CONECT   24   25   26   38
CONECT   25   39
CONECT   26   27   40
CONECT   27   41
END

HMDB0060660
     RDKit          3D
6-Mercaptopurine ribonucleoside 5'-diphosphate
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.5593    2.0682    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.7279    0.8255 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9025    0.8983   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -0.3763    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.2172    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9983    0.7258 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3066   -1.9562    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -1.8868   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.3761   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.9035   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.2829   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7129   -0.8116   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.1883   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7322   -0.0503    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.1388    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.1855    1.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.5862    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -1.0206    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -1.1334    2.4992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522   -1.3535   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -1.2787   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.8513   -1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.4971   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.4952   -0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4155    2.5179   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.1830   -0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0408    1.9004   -1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.7181   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.2438    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -1.5178   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.5744    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.9977   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.4891   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.2510   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.5008    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131   -0.0648    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339   -1.5607   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    1.8407    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    3.0002   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.4782    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    2.8721   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 11  1  0
 23 14  1  0
 23 17  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  6
 13 34  1  6
 15 35  1  0
 19 36  1  0
 21 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  1
 27 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Thioinosine-5'-diphosphate	Kegg
6-Thioinosine-5'-diphosphoric acid	Generator
6-Mercaptopurine ribonucleoside 5'-diphosphoric acid	Generator
6-MPR 5'-DP	HMDB

Chemical Formula

C₁₀H₁₄N₄O₁₀P₂S

Average Molecular Weight

444.251

Monoisotopic Molecular Weight

443.990586402

IUPAC Name

[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

6-thioinosine-5'-diphosphate

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S

InChI Identifier

InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

InChI Key

MHJZYMCYLFGDRD-KQYNXXCUSA-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.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecule (CHEBI:80610 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060660)

Organ

Liver (HMDB: HMDB0060660)
Kidney (HMDB: HMDB0060660)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060660)

Source

Endogenous

Endogenous (HMDB: HMDB0060660)

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	2.74 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	0.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.25 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.909	31661259
DarkChem	[M-H]-	185.606	31661259
DeepCCS	[M+H]+	148.631	30932474
DeepCCS	[M-H]-	146.251	30932474
DeepCCS	[M-2H]-	180.146	30932474
DeepCCS	[M+Na]+	155.352	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Mercaptopurine ribonucleoside 5'-diphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S	4756.5	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S	2431.2	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S	3951.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3750.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=CN=C21	3748.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)O	3791.3	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O	3796.9	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TMS,isomer #5	C[Si](C)(C)SC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	3637.3	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3680.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O	3753.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3577.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3705.9	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3722.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3536.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=CN=C21	3705.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3725.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3532.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3747.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)O	3593.6	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3625.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3356.1	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	4785.4	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3685.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3394.5	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4704.6	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3484.8	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3674.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	5357.9	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3715.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3436.1	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4563.5	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3541.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3718.9	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	5121.1	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3550.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3721.1	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	5144.4	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3651.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3356.8	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	4815.1	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3444.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3629.0	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	5555.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3676.9	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3387.8	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4663.3	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3492.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3685.0	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	5284.7	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3680.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3387.5	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4690.1	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3485.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3678.9	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	5342.9	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3678.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3395.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4679.9	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3488.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3681.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	5310.0	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3624.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3353.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	4503.3	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3483.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3636.5	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	4854.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3530.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3671.6	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4635.4	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3444.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3613.9	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	5027.5	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3627.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3353.4	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	4513.1	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3440.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3605.6	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	5094.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3661.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3383.5	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4368.8	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3481.8	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3642.6	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	4825.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3486.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3640.2	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	4838.4	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3660.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3391.2	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4386.7	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3477.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3639.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	4853.0	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3601.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	3328.3	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C	4250.0	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3482.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3565.4	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	4598.8	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3481.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3562.3	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	4597.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3515.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	3585.3	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O	4356.9	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3511.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	3582.3	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=CN=C21	4385.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3537.9	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3494.1	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	4187.3	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3955.8	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=CN=C21	3956.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)O	3987.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O	4003.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	3852.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4025.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O	4149.6	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3980.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4087.9	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4095.6	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3930.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=CN=C21	4078.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4093.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	3929.8	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4137.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O)O	3983.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4147.9	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3851.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4984.5	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4207.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3856.2	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4904.9	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	4046.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	4222.5	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	5478.6	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4250.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3855.8	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4766.4	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4105.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4239.2	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5281.0	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	4114.5	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	4216.1	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	5306.4	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4147.0	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3856.4	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	5013.5	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4008.2	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4204.5	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	5619.3	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4209.6	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3853.2	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4865.2	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4069.4	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4228.6	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	5411.0	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4217.3	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	3846.9	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=CN=C32)[C@@H]1O	4891.1	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4053.1	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4227.7	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	5464.3	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4196.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	3862.9	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=CN=C21	4881.9	Standard polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	4061.7	Semi standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	4224.3	Standard non polar	33892256
6-Mercaptopurine ribonucleoside 5'-diphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=CN=C21	5435.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5930300000-31dfee2dc64dac217342	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate GC-MS (2 TMS) - 70eV, Positive	splash10-00ba-9813120000-d130650a40641d63e0ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 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-Mercaptopurine ribonucleoside 5'-diphosphate 10V, Positive-QTOF	splash10-0udi-0911300000-77831ef22bda8eece98a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 20V, Positive-QTOF	splash10-0udi-1900000000-511c92ee56b2d9ebd838	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 40V, Positive-QTOF	splash10-0udi-3900000000-b1eed68e6241bd0a3763	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 10V, Negative-QTOF	splash10-0f6x-0900800000-0cc56ae1263a2b31185d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 20V, Negative-QTOF	splash10-0ufr-6900000000-36f228fc8689c2dbd668	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 40V, Negative-QTOF	splash10-004i-9300000000-5eea230bb5c4e13f588d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 10V, Negative-QTOF	splash10-0006-0003900000-fffd096372553b5ce7b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 20V, Negative-QTOF	splash10-004i-9300000000-13a2f59140035ffddcb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 40V, Negative-QTOF	splash10-004i-9100000000-0d3f6f522236ad2b7cc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 10V, Positive-QTOF	splash10-0udi-0900100000-c9037fc1e16dbbd90781	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-67dad22e2593a56a8777	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercaptopurine ribonucleoside 5'-diphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-e0f209adf7db791f0951	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

C16616

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3038401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-Mercaptopurine ribonucleoside 5'-diphosphate (HMDB0060660)

MOL for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

3D MOL for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

3D SDF for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

3D-SDF for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

PDB for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

3D PDB for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

SMILES for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

INCHI for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

Structure for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

3D Structure for HMDB0060660 (6-Mercaptopurine ribonucleoside 5'-diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra