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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:39 UTC

Update Date

2021-09-26 22:58:02 UTC

HMDB ID

HMDB0248005

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphomethylphosphonic acid adenosyl ester

Description

Phosphomethylphosphonic acid adenosyl ester belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on Phosphomethylphosphonic acid adenosyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphomethylphosphonic acid adenosyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphomethylphosphonic acid adenosyl ester 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

  Mrv1652309112103092D          

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

HMDB0248005
     RDKit          3D
Phosphomethylphosphonic acid adenosyl ester
 44 46  0  0  0  0  0  0  0  0999 V2000
   -7.5040   -0.8684    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.6420   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473   -0.5955   -1.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -0.3835   -2.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.2148   -2.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.2439   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.4660   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4535    1.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.2373    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.1058   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    0.1392   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.0202   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.0594    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.7721   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.8182    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.5036   -0.8327 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0189   -1.7139   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.2386   -2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.8936   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835    0.3409    0.8943 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6196    0.1815    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -1.0782    1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    1.5414    2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.0514    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.4733    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.9753    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.6883    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455   -1.5664   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -0.3435    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.3581   -3.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -0.1814    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.6974   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -2.0823    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2398   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.5392   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.6733   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    1.5860   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.4314    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -1.4948    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.6398    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.5359    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1418    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    1.6317   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5403    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END

  Mrv1652309112103092D          

 27 29  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248005

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)

> <INCHI_KEY>
OLCWZBFDIYXLAA-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O9P2

> <MOLECULAR_WEIGHT>
425.231

> <EXACT_MASS>
425.050151143

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70404968350225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-5.829199605184897

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8677708785622533

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9810340004279059

> <JCHEM_PKA_STRONGEST_BASIC>
3.925107631827594

> <JCHEM_POLAR_SURFACE_AREA>
223.36999999999995

> <JCHEM_REFRACTIVITY>
87.29509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248005
     RDKit          3D
Phosphomethylphosphonic acid adenosyl ester
 44 46  0  0  0  0  0  0  0  0999 V2000
   -7.5040   -0.8684    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.6420   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473   -0.5955   -1.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -0.3835   -2.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.2148   -2.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.2439   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.4660   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4535    1.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.2373    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.1058   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    0.1392   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.0202   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.0594    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.7721   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.8182    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.5036   -0.8327 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0189   -1.7139   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.2386   -2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.8936   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835    0.3409    0.8943 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6196    0.1815    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -1.0782    1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    1.5414    2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.0514    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.4733    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.9753    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.6883    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455   -1.5664   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -0.3435    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.3581   -3.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -0.1814    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.6974   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -2.0823    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2398   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.5392   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.6733   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    1.5860   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.4314    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -1.4948    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.6398    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.5359    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1418    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    1.6317   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5403    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.293  -4.320   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.539  -5.226   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -5.444  -3.980   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.785  -6.131   0.000  0.00  0.00           C+0
HETATM   21  P   UNK     0      -5.624  -7.662   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -5.463  -9.194   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.156  -7.823   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.093  -7.501   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.634  -6.471   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   18                                                            
CONECT   26   13                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0248005
HETATM    1  N1  UNL     1      -7.504  -0.868   0.180  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.344  -0.642  -0.600  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.447  -0.595  -1.937  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.379  -0.383  -2.731  1.00  0.00           C  
HETATM    5  N3  UNL     1      -4.177  -0.215  -2.148  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.969  -0.244  -0.818  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.102  -0.466  -0.036  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.657  -0.454   1.236  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.329  -0.237   1.248  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.891  -0.106  -0.017  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.523   0.139  -0.472  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.839  -1.020  -0.716  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.291  -1.059   0.058  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.544  -0.772  -0.762  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.683  -0.818   0.052  1.00  0.00           O  
HETATM   16  P1  UNL     1       4.080  -0.504  -0.833  1.00  0.00           P  
HETATM   17  O3  UNL     1       5.019  -1.714  -0.798  1.00  0.00           O  
HETATM   18  O4  UNL     1       3.651  -0.239  -2.433  1.00  0.00           O  
HETATM   19  C9  UNL     1       4.959   0.894  -0.106  1.00  0.00           C  
HETATM   20  P2  UNL     1       6.384   0.341   0.894  1.00  0.00           P  
HETATM   21  O5  UNL     1       7.620   0.182   0.062  1.00  0.00           O  
HETATM   22  O6  UNL     1       6.038  -1.078   1.721  1.00  0.00           O  
HETATM   23  O7  UNL     1       6.711   1.541   2.056  1.00  0.00           O  
HETATM   24  C10 UNL     1       0.128  -0.051   1.173  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.338   0.473   1.596  1.00  0.00           O  
HETATM   26  C11 UNL     1      -0.740   0.975   0.484  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.526   1.688   1.372  1.00  0.00           O  
HETATM   28  H1  UNL     1      -8.246  -1.566  -0.084  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.684  -0.343   1.073  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.535  -0.358  -3.802  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.732  -0.181   2.128  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.608   0.697  -1.437  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.407  -2.082   0.484  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.502   0.240  -1.210  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.660  -1.539  -1.538  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.304  -0.673  -3.065  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.363   1.586  -0.860  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.270   1.431   0.572  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.902  -1.495   1.965  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.980   1.640   2.688  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.360  -0.536   2.028  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.597   0.142   2.505  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.050   1.632  -0.100  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.786   2.540   0.928  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   31
CONECT   10   11
CONECT   11   12   26   32
CONECT   12   13
CONECT   13   14   24   33
CONECT   14   15   34   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   20   37   38
CONECT   20   21   21   22   23
CONECT   22   39
CONECT   23   40
CONECT   24   25   26   41
CONECT   25   42
CONECT   26   27   43
CONECT   27   44
END

HMDB0248005
     RDKit          3D
Phosphomethylphosphonic acid adenosyl ester
 44 46  0  0  0  0  0  0  0  0999 V2000
   -7.5040   -0.8684    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.6420   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473   -0.5955   -1.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -0.3835   -2.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.2148   -2.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.2439   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.4660   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4535    1.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.2373    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.1058   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    0.1392   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.0202   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.0594    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.7721   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.8182    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.5036   -0.8327 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0189   -1.7139   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.2386   -2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.8936   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835    0.3409    0.8943 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6196    0.1815    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -1.0782    1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    1.5414    2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.0514    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.4733    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.9753    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.6883    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455   -1.5664   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -0.3435    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.3581   -3.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -0.1814    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.6974   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -2.0823    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2398   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.5392   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.6733   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    1.5860   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.4314    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -1.4948    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.6398    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.5359    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1418    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    1.6317   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5403    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phosphomethylphosphonate adenosyl ester	Generator

Chemical Formula

C₁₁H₁₇N₅O₉P₂

Average Molecular Weight

425.231

Monoisotopic Molecular Weight

425.050151143

IUPAC Name

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

Traditional Name

{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)

InChI Key

OLCWZBFDIYXLAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Bisphosphonate
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Phosphonic acid ester
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Organophosphonic acid derivative
Organophosphonic acid
Heteroaromatic compound
Secondary alcohol
1,2-diol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organophosphorus compound
Amine
Alcohol
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-5.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.3 m³·mol⁻¹	ChemAxon
Polarizability	35.7 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
DeepCCS	[M+H]+	175.137	30932474
DeepCCS	[M-H]-	172.611	30932474
DeepCCS	[M-2H]-	207.412	30932474
DeepCCS	[M+Na]+	182.413	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	181.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphomethylphosphonic acid adenosyl ester	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(O)=O)C(O)C1O	4345.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(O)=O)C(O)C1O	2475.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(O)=O)C(O)C1O	3845.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3587.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3463.5	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5663.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3634.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3597.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5582.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3563.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3541.5	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5587.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3609.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3582.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5593.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3650.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3634.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5664.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #14	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3578.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #14	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	3663.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #14	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5440.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3641.5	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3745.0	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5402.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #16	C[Si](C)(C)OP(=O)(CP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3688.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #16	C[Si](C)(C)OP(=O)(CP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3781.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #16	C[Si](C)(C)OP(=O)(CP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5480.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3649.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3726.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	5440.4	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3672.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3763.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5504.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3579.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3448.4	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5646.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3630.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3445.5	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5708.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3576.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3556.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5526.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3645.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3593.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5564.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3575.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3539.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5577.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3618.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3577.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5581.4	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3659.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3629.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5650.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3562.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3562.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5538.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3521.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3500.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5311.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3598.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3668.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5186.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3513.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3569.0	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5198.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3597.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3644.0	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5150.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3597.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3693.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5165.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3597.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3621.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5167.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3592.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3676.4	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5198.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3631.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3741.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4959.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	3630.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	3807.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	5002.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #18	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	3638.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #18	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	3804.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #18	C[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	5016.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3596.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3531.2	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5254.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3515.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3478.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5344.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3582.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3517.5	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5281.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3585.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3558.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	5301.4	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3525.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3561.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5184.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3604.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3637.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5133.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3605.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3682.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5146.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3603.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3616.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5154.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3506.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3481.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4983.4	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3577.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3697.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4733.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3582.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3675.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4728.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #12	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3621.4	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #12	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3776.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #12	C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4546.4	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3570.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3559.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4845.4	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3565.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3588.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4816.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3567.4	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3536.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4847.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3571.4	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3577.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4868.2	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3592.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3629.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4698.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3584.5	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3686.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4713.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3589.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3668.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4715.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3586.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3640.2	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4718.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3577.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3550.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4424.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3576.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3589.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4418.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3582.5	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3567.1	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4412.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3604.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3645.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4277.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3595.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3657.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4297.2	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4196.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3996.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5771.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4219.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4146.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5665.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4156.4	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4049.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5692.2	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4217.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4147.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5677.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4234.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4196.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5656.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4169.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4125.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5544.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4231.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4256.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	5522.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4250.8	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4308.4	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5521.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4237.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4218.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	5560.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4229.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4303.5	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5542.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4178.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3998.5	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5758.2	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4217.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4042.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5760.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4159.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4084.0	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5629.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4229.6	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4141.2	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5648.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4165.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4045.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5681.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4224.1	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4144.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5665.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4240.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4192.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	5644.2	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4147.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4092.3	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5643.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4237.5	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4136.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5415.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4291.5	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4345.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	5248.8	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4228.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4174.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5307.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4280.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4312.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5268.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4311.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4355.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5227.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4286.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4268.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5291.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4291.0	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4353.4	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5260.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4318.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4333.2	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	5113.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4307.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4429.7	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	5089.5	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4318.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4397.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	5109.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4298.7	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4204.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5370.3	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4237.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4100.9	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5451.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4280.2	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4210.2	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5404.6	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4297.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4248.2	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)CP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5353.0	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4235.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4160.6	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5294.1	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4290.5	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4299.8	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(CP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5250.9	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4317.3	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4347.0	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	5208.7	Standard polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4291.9	Semi standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4260.0	Standard non polar	33892256
Phosphomethylphosphonic acid adenosyl ester,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5280.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-4791200000-aad7de09761917f06a5f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphomethylphosphonic acid adenosyl ester GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphomethylphosphonic acid adenosyl ester 10V, Positive-QTOF	splash10-004i-0101900000-73a058750ceb17f13683	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphomethylphosphonic acid adenosyl ester 20V, Positive-QTOF	splash10-000i-0913200000-943917e486e182e23cd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphomethylphosphonic acid adenosyl ester 40V, Positive-QTOF	splash10-000i-1900000000-abd339c47194b9c8949c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphomethylphosphonic acid adenosyl ester 10V, Negative-QTOF	splash10-00di-0000900000-e5c976b253a216d3335f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphomethylphosphonic acid adenosyl ester 20V, Negative-QTOF	splash10-05di-7400900000-d831737309d83d158711	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphomethylphosphonic acid adenosyl ester 40V, Negative-QTOF	splash10-004i-9400000000-18171883f2323c365f51	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4798

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 Phosphomethylphosphonic acid adenosyl ester (HMDB0248005)

MOL for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

3D MOL for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

3D SDF for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

3D-SDF for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

PDB for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

3D PDB for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

SMILES for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

INCHI for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

Structure for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

3D Structure for HMDB0248005 (Phosphomethylphosphonic acid adenosyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra