Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:12:06 UTC

Update Date

2021-09-26 23:14:41 UTC

HMDB ID

HMDB0258026

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Description

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidine-2,5-diol belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidine-2,5-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-5-hydroxy-1-[(2r,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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

HMDB0258026
     RDKit          3D
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin...
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9625    0.9659   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.8119   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.6338   -0.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.4890   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    2.3115   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.5293    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.4689    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.3800   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -1.3736   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.5463   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.7081    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.2132    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.1284   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.0712    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3099    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.1829    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.0337    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.7279   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    1.3078    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.5099    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.9703   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    0.2592   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -2.3352   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -2.5011   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.4470    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.4186    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.7273    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.0700    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.0930    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -1.7831    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
M  END


  Mrv1533004251504572D          

 17 18  0  0  0  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258026

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1O)C1CC(O)C(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-8-5(15)2-12(9(16)11-8)7-1-4(14)6(3-13)17-7/h2,4,6-7,13-15H,1,3H2,(H2,10,11,16)

> <INCHI_KEY>
CKZJTNZSBMVFSU-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O5

> <MOLECULAR_WEIGHT>
243.219

> <EXACT_MASS>
243.085520531

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.791651383543684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.143703569333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.896214204095152

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.172561111178606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0000387748128508

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
55.0015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258026
     RDKit          3D
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin...
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9625    0.9659   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.8119   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.6338   -0.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.4890   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    2.3115   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.5293    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.4689    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.3800   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -1.3736   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.5463   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.7081    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.2132    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.1284   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.0712    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3099    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.1829    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.0337    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.7279   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    1.3078    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.5099    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.9703   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    0.2592   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -2.3352   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -2.5011   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.4470    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.4186    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.7273    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.0700    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.0930    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -1.7831    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       1.334  12.630   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   8.010   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334   8.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  11.090   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.009   2.854   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.285   1.447   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0258026
HETATM    1  N1  UNL     1       4.962   0.966  -0.528  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.572   0.812  -0.333  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.683   1.634  -0.937  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.361   1.489  -0.752  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.606   2.312  -1.364  1.00  0.00           O  
HETATM    6  N3  UNL     1       0.840   0.529   0.037  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.585   0.469   0.160  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.157  -0.380  -0.945  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.025  -1.374  -0.208  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.213  -1.546  -0.887  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.212  -0.708   1.145  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.391   0.213   1.038  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.280   1.128  -0.005  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.015  -0.071   1.363  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.688  -0.310   0.657  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.056  -0.183   0.483  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.966  -1.034   1.109  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.366   0.728  -1.452  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.593   1.308   0.217  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.977   1.510   0.121  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.347  -0.970  -1.436  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.707   0.259  -1.640  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.492  -2.335  -0.008  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.519  -2.501  -0.832  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.425  -1.447   1.924  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.280  -0.419   0.808  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.626   0.727   1.991  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.340   2.070   0.327  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.286  -1.093   1.299  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.609  -1.783   1.722  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15
CONECT    7    8   14   20
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   14   25
CONECT   12   13   26   27
CONECT   13   28
CONECT   15   16   16   29
CONECT   16   17
CONECT   17   30
END

HMDB0258026
     RDKit          3D
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin...
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9625    0.9659   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.8119   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.6338   -0.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.4890   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    2.3115   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.5293    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.4689    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.3800   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -1.3736   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.5463   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.7081    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.2132    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.1284   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.0712    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3099    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.1829    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.0337    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.7279   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    1.3078    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.5099    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.9703   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    0.2592   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -2.3352   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -2.5011   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.4470    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.4186    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.7273    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.0700    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.0930    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -1.7831    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₃N₃O₅

Average Molecular Weight

243.219

Monoisotopic Molecular Weight

243.085520531

IUPAC Name

4-amino-5-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

4-amino-5-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1O)C1CC(O)C(CO)O1

InChI Identifier

InChI=1S/C9H13N3O5/c10-8-5(15)2-12(9(16)11-8)7-1-4(14)6(3-13)17-7/h2,4,6-7,13-15H,1,3H2,(H2,10,11,16)

InChI Key

CKZJTNZSBMVFSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Aminopyrimidine
Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
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	-1.9	ALOGPS
logP	-2.1	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55 m³·mol⁻¹	ChemAxon
Polarizability	22.79 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]+	154.799	30932474
DeepCCS	[M-H]-	152.441	30932474
DeepCCS	[M-2H]-	186.096	30932474
DeepCCS	[M+Na]+	161.112	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	158.2	32859911
AllCCS	[M+Na]+	159.2	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1O)C1CC(O)C(CO)O1	3454.5	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1O)C1CC(O)C(CO)O1	2082.8	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1O)C1CC(O)C(CO)O1	2586.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	2509.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	2574.2	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	3005.8	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OC1=CN(C2CC(O[Si](C)(C)C)C(CO)O2)C(=O)N=C1N([Si](C)(C)C)[Si](C)(C)C	2552.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OC1=CN(C2CC(O[Si](C)(C)C)C(CO)O2)C(=O)N=C1N([Si](C)(C)C)[Si](C)(C)C	2665.7	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OC1=CN(C2CC(O[Si](C)(C)C)C(CO)O2)C(=O)N=C1N([Si](C)(C)C)[Si](C)(C)C	2969.9	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O	2547.7	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O	2704.1	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O	3013.9	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2504.8	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2644.3	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2902.7	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2560.3	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2651.3	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2697.3	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3361.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3375.6	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3323.7	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.2	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.2	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.1	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O	3382.0	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O	3493.6	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O	3273.4	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3401.7	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3454.3	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3208.0	Standard polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3525.1	Semi standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3577.9	Standard non polar	33892256
4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3145.4	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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9520000000-2cecfb39a188b942e446	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one GC-MS (TBDMS_2_1) - 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

110544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124029

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-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (HMDB0258026)

MOL for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

3D MOL for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

3D SDF for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

3D-SDF for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

PDB for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

3D PDB for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

SMILES for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

INCHI for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

Structure for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

3D Structure for HMDB0258026 (4-Amino-5-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra