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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:13:22 UTC

Update Date

2021-09-26 23:01:35 UTC

HMDB ID

HMDB0250239

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid

Description

[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 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

HMDB0250239
     RDKit          3D
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphon...
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.9867    1.4143   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    0.9339    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.4187    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.8888    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.0173    1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.4420    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.6419    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.6670   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -2.0382   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.0571    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.1613    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.1546   -0.4750 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5780    0.7076   -1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.3158   -1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2446   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.0553   -1.4742 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2515    0.2774   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.1765   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    2.5529   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.3367    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    2.1836    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.7797    0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547    0.7623   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.4227   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -1.1179    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -1.9593    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2917    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -1.3879    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3161    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.5907    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.2686   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.9121   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.4628    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.8471    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.4651   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    0.3564   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    2.9648   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22  2  2  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
M  END

  Mrv1652309112109132D          

 22 22  0  0  0  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250239

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(CC(CO)OCP(O)(=O)OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O9P2/c9-7-1-2-11(8(13)10-7)3-6(4-12)19-5-21(14,15)20-22(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H2,9,10,13)(H2,16,17,18)

> <INCHI_KEY>
SZWFTLGNTAKMDI-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O9P2

> <MOLECULAR_WEIGHT>
359.168

> <EXACT_MASS>
359.028353071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37008748398234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.05240100112627

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1267729401528586

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8178377579418612

> <JCHEM_PKA_STRONGEST_BASIC>
1.090185434134531

> <JCHEM_POLAR_SURFACE_AREA>
192.20999999999998

> <JCHEM_REFRACTIVITY>
71.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250239
     RDKit          3D
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphon...
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.9867    1.4143   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    0.9339    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.4187    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.8888    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.0173    1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.4420    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.6419    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.6670   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -2.0382   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.0571    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.1613    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.1546   -0.4750 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5780    0.7076   -1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.3158   -1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2446   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.0553   -1.4742 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2515    0.2774   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.1765   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    2.5529   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.3367    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    2.1836    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.7797    0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547    0.7623   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.4227   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -1.1179    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -1.9593    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2917    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -1.3879    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3161    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.5907    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.2686   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.9121   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.4628    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.8471    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.4651   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    0.3564   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    2.9648   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22  2  2  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  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      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -8.002   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  P   UNK     0       1.334   0.770   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       4.001   0.770   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.771  -0.564   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.231   2.104   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0250239
HETATM    1  N1  UNL     1      -5.987   1.414  -0.319  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.768   0.934   0.224  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.530  -0.419   0.376  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.335  -0.889   0.909  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.416   0.017   1.273  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.176  -0.442   1.838  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.103  -0.642   0.738  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.677  -1.667  -0.189  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.194  -2.038  -1.211  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.062  -1.057   1.362  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.064  -0.161   1.205  1.00  0.00           C  
HETATM   12  P1  UNL     1       2.639   0.155  -0.475  1.00  0.00           P  
HETATM   13  O3  UNL     1       1.578   0.708  -1.368  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.179  -1.316  -1.121  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.929   1.245  -0.306  1.00  0.00           O  
HETATM   16  P2  UNL     1       5.097   1.055  -1.474  1.00  0.00           P  
HETATM   17  O6  UNL     1       6.252   0.277  -0.832  1.00  0.00           O  
HETATM   18  O7  UNL     1       4.599   0.177  -2.807  1.00  0.00           O  
HETATM   19  O8  UNL     1       5.774   2.553  -1.947  1.00  0.00           O  
HETATM   20  C8  UNL     1      -2.647   1.337   1.126  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.762   2.184   1.477  1.00  0.00           O  
HETATM   22  N3  UNL     1      -3.800   1.780   0.612  1.00  0.00           N  
HETATM   23  H1  UNL     1      -6.655   0.762  -0.759  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.205   2.423  -0.275  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.299  -1.118   0.069  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.205  -1.959   1.004  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.757   0.292   2.558  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.361  -1.388   2.371  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.006   0.316   0.221  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.995  -2.591   0.314  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.587  -1.269  -0.730  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.610  -2.912  -1.004  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.001  -0.463   1.774  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.723   0.847   1.597  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.130  -1.465  -1.003  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.248   0.356  -3.551  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.179   2.965  -1.157  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   22   22
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6   20
CONECT    6    7   27   28
CONECT    7    8   10   29
CONECT    8    9   30   31
CONECT    9   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   13   14   15
CONECT   14   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   37
CONECT   20   21   21   22
END

HMDB0250239
     RDKit          3D
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphon...
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.9867    1.4143   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    0.9339    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.4187    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.8888    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.0173    1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.4420    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.6419    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -1.6670   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -2.0382   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.0571    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.1613    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.1546   -0.4750 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5780    0.7076   -1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.3158   -1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2446   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.0553   -1.4742 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2515    0.2774   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.1765   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    2.5529   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.3367    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    2.1836    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.7797    0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547    0.7623   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.4227   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -1.1179    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -1.9593    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2917    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -1.3879    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.3161    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.5907    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.2686   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.9121   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.4628    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.8471    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.4651   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    0.3564   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    2.9648   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22  2  2  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinate	Generator

Chemical Formula

C₈H₁₅N₃O₉P₂

Average Molecular Weight

359.168

Monoisotopic Molecular Weight

359.028353071

IUPAC Name

{[({[1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

Traditional Name

({[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(CC(CO)OCP(O)(=O)OP(O)(O)=O)C=C1

InChI Identifier

InChI=1S/C8H15N3O9P2/c9-7-1-2-11(8(13)10-7)3-6(4-12)19-5-21(14,15)20-22(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H2,9,10,13)(H2,16,17,18)

InChI Key

SZWFTLGNTAKMDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Hydropyrimidine
Organic phosphoric acid derivative
Imidolactam
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Azacycle
Primary alcohol
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.5	ALOGPS
logP	-3.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	1.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.3 m³·mol⁻¹	ChemAxon
Polarizability	28.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.332	30932474
DeepCCS	[M-H]-	163.635	30932474
DeepCCS	[M-2H]-	197.792	30932474
DeepCCS	[M+Na]+	174.083	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid	NC1=NC(=O)N(CC(CO)OCP(O)(=O)OP(O)(O)=O)C=C1	4206.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid	NC1=NC(=O)N(CC(CO)OCP(O)(=O)OP(O)(O)=O)C=C1	2589.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid	NC1=NC(=O)N(CC(CO)OCP(O)(=O)OP(O)(O)=O)C=C1	3358.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3144.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2930.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4814.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #2	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3122.7	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #2	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2930.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #2	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4761.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O)O)C=C1	3218.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O)O)C=C1	2948.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O)O)C=C1	4856.9	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)O[Si](C)(C)C	3126.6	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)O[Si](C)(C)C	2972.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)O[Si](C)(C)C	4597.8	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C=C1	3210.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C=C1	3024.3	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C=C1	4640.4	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N)=NC1=O	3129.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N)=NC1=O	2972.7	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N)=NC1=O	4637.0	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C=C1	3185.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C=C1	3029.5	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C=C1	4624.4	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O)C=C1)[Si](C)(C)C	3154.7	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O)C=C1)[Si](C)(C)C	3055.9	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O)C=C1)[Si](C)(C)C	4820.9	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3072.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2972.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4443.2	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3094.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3102.7	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	4322.6	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C=C1	3158.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C=C1	3012.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C=C1	4402.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3080.8	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2958.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4446.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C=C1	3159.8	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C=C1	3006.5	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C=C1	4403.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #5	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O	3100.4	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #5	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O	3032.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #5	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O	4529.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #6	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3102.8	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #6	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2997.3	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #6	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4253.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C=C1	3160.5	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C=C1	3081.7	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C=C1	4195.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OP(=O)(O)O	3110.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OP(=O)(O)O	3119.2	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OP(=O)(O)O	4309.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3166.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3071.1	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	4183.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3063.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2973.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4144.2	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C=C1	3144.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C=C1	3036.2	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C=C1	4029.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3070.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3075.3	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4084.4	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3149.5	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3023.1	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3994.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #5	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3063.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #5	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3055.5	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #5	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4103.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3169.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3086.7	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3793.0	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	3098.4	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	3127.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	3909.2	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3105.7	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3116.9	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3876.6	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3147.3	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3034.5	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3634.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #2	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3079.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #2	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3069.2	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #2	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3734.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3092.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3049.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #3	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3688.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #4	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3127.5	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #4	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3104.2	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,5TMS,isomer #4	C[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3516.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,6TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3126.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,6TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3040.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,6TMS,isomer #1	C[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3392.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3576.4	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3296.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4913.0	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3564.6	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3302.9	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4866.8	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O)O)C=C1	3680.8	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O)O)C=C1	3329.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O)O)C=C1	4883.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)O[Si](C)(C)C(C)(C)C	3576.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)O[Si](C)(C)C(C)(C)C	3316.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)O[Si](C)(C)C(C)(C)C	4709.9	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C=C1	3675.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C=C1	3375.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C=C1	4717.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N)=NC1=O	3574.5	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N)=NC1=O	3289.2	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N)=NC1=O	4743.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3661.6	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3380.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	4707.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C	3580.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C	3374.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C	4794.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3732.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3435.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4579.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3711.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3556.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4453.0	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C=C1	3830.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C=C1	3503.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C=C1	4570.4	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3743.5	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3404.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4581.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3826.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3517.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	4571.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O	3721.3	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O	3531.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O	4623.3	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3723.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3414.9	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N)=NC1=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4383.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3811.2	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3532.5	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	4369.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OP(=O)(O)O	3720.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OP(=O)(O)O	3558.0	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OP(=O)(O)O	4442.0	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3809.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3499.3	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	4366.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3875.0	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3487.3	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4289.2	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3965.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3623.8	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	4221.0	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3885.7	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3659.7	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4242.5	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3977.3	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3587.9	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO[Si](C)(C)C(C)(C)C)OCP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	4205.7	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3875.7	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3659.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)OCP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4274.1	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3951.9	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3596.1	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(CC(CO)OCP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	4017.2	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)O[Si](C)(C)C(C)(C)C	3867.1	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)O[Si](C)(C)C(C)(C)C	3665.5	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O)O[Si](C)(C)C(C)(C)C	4076.6	Standard polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3884.6	Semi standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3636.6	Standard non polar	33892256
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4065.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-7932000000-eebbd5d094e78ff62a95	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid GC-MS (TBDMS_1_4) - 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 - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 10V, Positive-QTOF	splash10-03di-0019000000-1dfa175f04c88e27e0c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 20V, Positive-QTOF	splash10-03di-0955000000-097f26fecac01d415ce3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 40V, Positive-QTOF	splash10-03di-3900000000-436423e3ca49d4495b62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-4bc3f00ebdbb52be54c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 20V, Negative-QTOF	splash10-08i3-4349000000-47e92632cd1c826a61ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid 40V, Negative-QTOF	splash10-004i-9200000000-a610619bfff9292fae56	2021-10-12	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

8581571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10406133

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 [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid (HMDB0250239)

MOL for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D MOL for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D SDF for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D-SDF for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

PDB for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D PDB for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

SMILES for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

INCHI for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

Structure for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D Structure for HMDB0250239 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra