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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:44:37 UTC

Update Date

2021-09-26 23:14:14 UTC

HMDB ID

HMDB0257705

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

Description

2-(aminomethyl)-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolane-3,4-diol belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on 2-(aminomethyl)-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-1-[(2r,5r)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one 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

HMDB0257705
     RDKit          3D
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.3833    2.1427    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.9193   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -0.0588    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.4097    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.1213   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.2289    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.3889   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.5049   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    0.4533    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.5700    0.7336 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    0.2929    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.1814    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    0.0311    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.2641   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -2.2562    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.2856   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.4077    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    2.1167    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    2.4762    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1129   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.4191   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.3315    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.8244   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.4323   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.6312   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.2018    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    0.0275    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -1.3353   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -3.1241   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.2102   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -2.2133    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  3  1  0
 12  6  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv1652309112120442D          

 17 18  0  0  0  0            999 V2000
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257705

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3,10H2,(H2,11,12,16)

> <INCHI_KEY>
JAPYDVOSULWTRJ-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.222366815117557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.9043990809999993

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.051461455095435

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.569953511120385

> <JCHEM_PKA_STRONGEST_BASIC>
8.797383183951023

> <JCHEM_POLAR_SURFACE_AREA>
134.4

> <JCHEM_REFRACTIVITY>
56.2023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257705
     RDKit          3D
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.3833    2.1427    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.9193   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -0.0588    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.4097    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.1213   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.2289    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.3889   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.5049   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    0.4533    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.5700    0.7336 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    0.2929    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.1814    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    0.0311    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.2641   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -2.2562    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.2856   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.4077    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    2.1167    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    2.4762    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1129   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.4191   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.3315    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.8244   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.4323   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.6312   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.2018    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    0.0275    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -1.3353   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -3.1241   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.2102   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -2.2133    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  3  1  0
 12  6  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  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      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.468  10.435   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.517  -0.748   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.242   3.846   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   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0257705
HETATM    1  N1  UNL     1      -3.383   2.143   0.275  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.101   0.919  -0.410  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.289  -0.059   0.393  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.059   0.410   0.776  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.207   0.121  -0.250  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.193   0.229   0.087  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.053   0.389  -0.938  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.407   0.505  -0.769  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.896   0.453   0.517  1.00  0.00           C  
HETATM   10  N3  UNL     1       5.297   0.570   0.734  1.00  0.00           N  
HETATM   11  N4  UNL     1       3.009   0.293   1.512  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.682   0.181   1.319  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.873   0.031   2.279  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.584  -1.264  -0.720  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.070  -2.256   0.010  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.072  -1.286  -0.466  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.498  -2.408   0.209  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.333   2.117   0.687  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.638   2.476   0.896  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.639   1.113  -1.420  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.072   0.419  -0.641  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.900  -0.331   1.283  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.406   0.824  -1.083  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.678   0.432  -1.972  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.047   0.631  -1.625  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.850   1.202   0.134  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.778   0.028   1.489  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.334  -1.335  -1.785  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.313  -3.124  -0.290  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.598  -1.210  -1.444  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.403  -2.213   0.563  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   20   21
CONECT    3    4   16   22
CONECT    4    5
CONECT    5    6   14   23
CONECT    6    7   12
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   11   11
CONECT   10   26   27
CONECT   11   12
CONECT   12   13   13
CONECT   14   15   16   28
CONECT   15   29
CONECT   16   17   30
CONECT   17   31
END

HMDB0257705
     RDKit          3D
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.3833    2.1427    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.9193   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -0.0588    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.4097    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.1213   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.2289    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.3889   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.5049   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    0.4533    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.5700    0.7336 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    0.2929    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.1814    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    0.0311    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.2641   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -2.2562    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.2856   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.4077    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    2.1167    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    2.4762    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.1129   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.4191   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.3315    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.8244   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.4323   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.6312   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.2018    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    0.0275    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -1.3353   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -3.1241   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.2102   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -2.2133    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  3  1  0
 12  6  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₄N₄O₄

Average Molecular Weight

242.235

Monoisotopic Molecular Weight

242.101504947

IUPAC Name

4-amino-1-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

4-amino-1-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

NCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C9H14N4O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3,10H2,(H2,11,12,16)

InChI Key

JAPYDVOSULWTRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Hydroxypyrimidine
Hydropyrimidine
Monosaccharide
Pyrimidine
Heteroaromatic compound
Oxolane
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Oxacycle
Azacycle
Amine
Organonitrogen compound
Alcohol
Primary aliphatic amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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)

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	-2.4	ALOGPS
logP	-2.9	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.2 m³·mol⁻¹	ChemAxon
Polarizability	23.22 Å³	ChemAxon
Number of Rings	2	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]+	148.02	30932474
DeepCCS	[M-H]-	145.662	30932474
DeepCCS	[M-2H]-	180.184	30932474
DeepCCS	[M+Na]+	155.233	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one	NCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	3766.9	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one	NCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	2165.8	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one	NCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	2525.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2509.2	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2548.5	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3375.9	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #10	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	2619.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #10	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	2749.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #10	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	3447.7	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2535.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2525.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3401.7	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #3	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2609.9	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #3	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2649.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #3	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3477.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=CC(N)=NC1=O	2631.2	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=CC(N)=NC1=O	2708.9	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=CC(N)=NC1=O	3586.3	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CN)OC1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2528.1	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CN)OC1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2673.0	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CN)OC1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3410.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #6	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2632.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #6	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2633.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #6	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3458.1	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #7	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O	2647.1	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #7	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O	2704.7	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #7	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O	3570.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #8	C[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	2537.0	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #8	C[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	2650.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #8	C[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	3389.8	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C2O)C=C1	2743.8	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C2O)C=C1	2803.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C2O)C=C1	3642.9	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2579.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2616.0	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3063.5	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C	2596.5	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C	2700.5	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C	3294.3	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2523.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2648.4	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	3118.8	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2703.9	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2776.9	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3307.0	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #5	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2575.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #5	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2755.6	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #5	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3128.9	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2719.1	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2767.3	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3294.8	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #7	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2582.5	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #7	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2735.5	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #7	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3112.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #8	C[Si](C)(C)N(CC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)[Si](C)(C)C	2720.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #8	C[Si](C)(C)N(CC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)[Si](C)(C)C	2917.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TMS,isomer #8	C[Si](C)(C)N(CC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)[Si](C)(C)C	3282.0	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2696.5	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2749.8	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2984.7	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #2	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2584.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #2	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2711.6	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #2	C[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2716.4	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2894.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3019.8	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #4	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	2724.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #4	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	2872.8	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TMS,isomer #4	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	3011.2	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,6TMS,isomer #1	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2735.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,6TMS,isomer #1	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2834.6	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,6TMS,isomer #1	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2743.6	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3210.4	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3184.3	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3504.7	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3255.3	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3328.3	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3533.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3207.8	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3155.4	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3504.3	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3277.0	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3260.6	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3577.1	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=CC(N)=NC1=O	3299.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=CC(N)=NC1=O	3286.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=CC(N)=NC1=O	3633.0	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CN)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3179.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CN)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3258.6	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CN)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3486.1	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3292.1	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3241.7	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3561.4	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N)=NC2=O)C1O	3311.1	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N)=NC2=O)C1O	3274.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N)=NC2=O)C1O	3619.6	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3181.3	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3234.3	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3471.0	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3402.1	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3357.8	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3680.6	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3433.8	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3401.0	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3390.9	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3500.6	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3440.3	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3499.9	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3343.9	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3391.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3367.6	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3567.5	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3528.8	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3519.6	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3406.5	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3522.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3392.3	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3580.2	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3508.1	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3509.8	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3419.3	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3496.7	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3379.7	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O)[Si](C)(C)C(C)(C)C	3575.3	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O)[Si](C)(C)C(C)(C)C	3627.5	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O)[Si](C)(C)C(C)(C)C	3481.3	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3739.7	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3645.6	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3394.8	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3533.0	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3633.2	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3248.7	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3750.2	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3762.3	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3346.0	Standard polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3759.0	Semi standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3732.5	Standard non polar	33892256
4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3338.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-dc428099131444f1c536	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	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

11446990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (HMDB0257705)

MOL for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

3D MOL for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

3D SDF for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

3D-SDF for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

PDB for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

3D PDB for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

SMILES for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

INCHI for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

Structure for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

3D Structure for HMDB0257705 (4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra