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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:03:47 UTC

Update Date

2021-09-26 23:18:13 UTC

HMDB ID

HMDB0260222

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Description

({5-[6-(methylamino)-9H-purin-9-yl]-3-(phosphonooxy)oxolan-2-yl}methoxy)phosphonic acid belongs to the class of organic compounds known as purine deoxyribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to each of two different hydroxyl groups of the ribose moiety, which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on ({5-[6-(methylamino)-9H-purin-9-yl]-3-(phosphonooxy)oxolan-2-yl}methoxy)phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,5r)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122102042D          

 27 29  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.7538    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -3.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -4.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -4.3852    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 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
M  END

HMDB0260222
     RDKit          3D
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] ...
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.1792   -0.3980    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.1745    0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.1477    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -0.9906    1.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -1.2599    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -0.7198    1.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.1347    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.4098   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    1.2670   -1.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.5177   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.8320   -0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.8016   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -0.2569   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.4053   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.4527   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.0969   -2.4430 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8141   -1.5981   -3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -1.8393   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.5719   -2.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.4182    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.1713    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    1.0640    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.2994    1.7974 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4340    0.1769    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.4594    3.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    2.7411    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.5631    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    0.2329    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -1.4185    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -0.4971    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.8295   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9528    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.1709   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.7714   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -1.1501   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1141   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.5383   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.7907   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.9704   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.3794    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1419    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.9319    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.6304    3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    2.4822    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
  8  3  1  0
 27 12  1  0
 11  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  5 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv1652309122102042D          

 27 29  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.7538    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -3.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -4.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -4.3852    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 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
M  END
> <DATABASE_ID>
HMDB0260222

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC=NC2=C1N=CN2C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)

> <INCHI_KEY>
CCPLITQNIFLYQB-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O9P2

> <MOLECULAR_WEIGHT>
425.231

> <EXACT_MASS>
425.050151143

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.988485899872316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-[6-(methylamino)-9H-purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.4814848685432627

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4624666021617525

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8467153748518488

> <JCHEM_PKA_STRONGEST_BASIC>
3.79099014236509

> <JCHEM_POLAR_SURFACE_AREA>
198.37999999999997

> <JCHEM_REFRACTIVITY>
88.9241

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[6-(methylamino)purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260222
     RDKit          3D
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] ...
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.1792   -0.3980    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.1745    0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.1477    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -0.9906    1.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -1.2599    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -0.7198    1.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.1347    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.4098   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    1.2670   -1.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.5177   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.8320   -0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.8016   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -0.2569   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.4053   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.4527   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.0969   -2.4430 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8141   -1.5981   -3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -1.8393   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.5719   -2.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.4182    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.1713    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    1.0640    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.2994    1.7974 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4340    0.1769    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.4594    3.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    2.7411    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.5631    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    0.2329    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -1.4185    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -0.4971    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.8295   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9528    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.1709   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.7714   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -1.1501   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1141   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.5383   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.7907   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.9704   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.3794    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1419    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.9319    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.6304    3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    2.4822    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
  8  3  1  0
 27 12  1  0
 11  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  5 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 25 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.271  -4.235   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -2.517  -5.140   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -3.763  -6.046   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.422  -3.895   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.612  -6.386   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       2.292  -7.041   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       1.147  -6.011   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.436  -8.072   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.261  -8.186   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   14   24                                                       
CONECT   24   23   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    HMDB0260222
HETATM    1  C1  UNL     1       7.179  -0.398   1.207  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.096   0.175   0.436  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.754  -0.148   0.724  1.00  0.00           C  
HETATM    4  N2  UNL     1       4.434  -0.991   1.715  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.130  -1.260   1.941  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.132  -0.720   1.216  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.397   0.135   0.207  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.738   0.410  -0.024  1.00  0.00           C  
HETATM    9  N4  UNL     1       3.795   1.267  -1.052  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.547   1.518  -1.447  1.00  0.00           C  
HETATM   11  N5  UNL     1       1.675   0.832  -0.686  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.247   0.802  -0.756  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.255  -0.257  -1.749  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.656  -0.405  -1.164  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.356  -1.453  -1.648  1.00  0.00           O  
HETATM   16  P1  UNL     1      -3.776  -1.097  -2.443  1.00  0.00           P  
HETATM   17  O2  UNL     1      -3.814  -1.598  -3.862  1.00  0.00           O  
HETATM   18  O3  UNL     1      -5.044  -1.839  -1.595  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.038   0.572  -2.352  1.00  0.00           O  
HETATM   20  C10 UNL     1      -1.329  -0.418   0.283  1.00  0.00           C  
HETATM   21  C11 UNL     1      -2.537  -0.171   1.158  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.104   1.064   0.800  1.00  0.00           O  
HETATM   23  P2  UNL     1      -4.444   1.299   1.797  1.00  0.00           P  
HETATM   24  O6  UNL     1      -5.434   0.177   1.720  1.00  0.00           O  
HETATM   25  O7  UNL     1      -3.928   1.459   3.404  1.00  0.00           O  
HETATM   26  O8  UNL     1      -5.231   2.741   1.339  1.00  0.00           O  
HETATM   27  O9  UNL     1      -0.383   0.563   0.434  1.00  0.00           O  
HETATM   28  H1  UNL     1       8.111   0.233   1.119  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.445  -1.418   0.818  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.954  -0.497   2.268  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.336   0.830  -0.335  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.878  -1.953   2.757  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.211   2.171  -2.258  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.173   1.771  -1.158  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.352  -1.150  -1.593  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.265   0.114  -2.775  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.182   0.538  -1.398  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.859  -1.791  -2.190  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.176   0.970  -3.258  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.867  -1.379   0.616  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.270  -0.142   2.234  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.301  -0.932   0.954  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.068   0.630   3.912  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.920   2.482   0.683  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   32
CONECT    6    7
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   33
CONECT   11   12
CONECT   12   13   27   34
CONECT   13   14   35   36
CONECT   14   15   20   37
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   38
CONECT   19   39
CONECT   20   21   27   40
CONECT   21   22   41   42
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   43
CONECT   26   44
END

HMDB0260222
     RDKit          3D
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] ...
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.1792   -0.3980    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.1745    0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.1477    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -0.9906    1.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -1.2599    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -0.7198    1.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.1347    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.4098   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    1.2670   -1.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.5177   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.8320   -0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.8016   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -0.2569   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.4053   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.4527   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.0969   -2.4430 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8141   -1.5981   -3.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -1.8393   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.5719   -2.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.4182    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.1713    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    1.0640    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.2994    1.7974 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4340    0.1769    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.4594    3.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    2.7411    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.5631    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    0.2329    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -1.4185    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -0.4971    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.8295   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9528    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.1709   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.7714   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -1.1501   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1141   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.5383   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.7907   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.9704   -3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.3794    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1419    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.9319    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.6304    3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    2.4822    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
  8  3  1  0
 27 12  1  0
 11  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  5 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({5-[6-(methylamino)-9H-purin-9-yl]-3-(phosphonooxy)oxolan-2-yl}methoxy)phosphonate	Generator
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphoric acid	Generator

Chemical Formula

C₁₁H₁₇N₅O₉P₂

Average Molecular Weight

425.231

Monoisotopic Molecular Weight

425.050151143

IUPAC Name

({5-[6-(methylamino)-9H-purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl}oxy)phosphonic acid

Traditional Name

{5-[6-(methylamino)purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CNC1=NC=NC2=C1N=CN2C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1

InChI Identifier

InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)

InChI Key

CCPLITQNIFLYQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine deoxyribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to each of two different hydroxyl groups of the ribose moiety, which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine deoxyribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine deoxyribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Oxolane
Azole
Imidazole
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.69	ALOGPS
logP	-3.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.85	ChemAxon
pKa (Strongest Basic)	3.79	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.92 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	190.385	32859911
AllCCS	[M+H-H2O]+	187.983	32859911
AllCCS	[M+Na]+	193.223	32859911
AllCCS	[M+NH4]+	192.592	32859911
AllCCS	[M-H]-	182.047	32859911
AllCCS	[M+Na-2H]-	182.068	32859911
AllCCS	[M+HCOO]-	182.226	32859911
DeepCCS	[M+H]+	170.76	30932474
DeepCCS	[M-H]-	168.402	30932474
DeepCCS	[M-2H]-	202.465	30932474
DeepCCS	[M+Na]+	177.609	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate	CNC1=NC=NC2=C1N=CN2C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1	4449.4	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate	CNC1=NC=NC2=C1N=CN2C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1	2773.7	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate	CNC1=NC=NC2=C1N=CN2C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1	3700.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O)O1	3734.8	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O)O1	3410.1	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O)O1	6049.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C)O1	3728.4	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C)O1	3383.6	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C)O1	6016.6	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)O1)[Si](C)(C)C	3700.6	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)O1)[Si](C)(C)C	3432.1	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)O1)[Si](C)(C)C	6261.7	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O)O1	3619.2	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O)O1	3513.5	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O)O1	5391.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1	3613.7	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1	3520.3	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1	5320.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C	3609.8	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C	3536.4	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C	5470.2	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #4	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3615.3	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #4	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3460.0	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #4	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	5323.8	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	3615.9	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	3495.2	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	5418.1	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1	3536.7	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1	3572.5	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1	4874.7	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C	3546.1	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C	3599.5	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C	4933.5	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3537.9	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3549.4	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	4857.7	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	3554.8	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	3549.9	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	4892.5	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	3551.6	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	3537.9	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	4857.5	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3497.5	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3562.7	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	4506.1	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	3503.1	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	3554.6	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O1)[Si](C)(C)C	4483.5	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	3505.4	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	3528.5	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	4464.7	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	3493.7	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	3508.1	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1)[Si](C)(C)C	4135.0	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1	3937.3	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1	3624.2	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1	6133.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3925.6	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3600.1	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	6081.7	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	3919.2	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	3640.9	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,1TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	6184.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1	4030.7	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1	3892.3	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1	5525.2	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4017.8	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3903.2	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #2	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	5437.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	4019.3	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	3927.2	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	5495.7	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #4	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4014.1	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #4	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3839.5	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #4	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5450.5	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4017.8	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	3900.1	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	5435.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4112.1	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4071.4	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	5052.9	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	4127.9	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	4108.7	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	5030.8	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4106.3	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4044.4	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5046.5	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4113.2	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4094.7	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4976.6	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4124.5	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4061.1	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4963.2	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4186.4	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4165.6	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CNC1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4735.6	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4195.9	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4191.2	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4629.4	Standard polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4196.6	Semi standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4166.9	Standard non polar	33892256
[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CN(C1=NC=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1)[Si](C)(C)C(C)(C)C	4622.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9424000000-baf755f10c55fbe5ecda	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3204814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3985498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (HMDB0260222)

MOL for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D MOL for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D SDF for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D-SDF for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

PDB for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D PDB for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

SMILES for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

INCHI for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

Structure for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D Structure for HMDB0260222 ([(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra