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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:39:56 UTC

Update Date

2021-09-26 23:14:07 UTC

HMDB ID

HMDB0257637

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one

Description

4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review very few articles have been published on 4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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

HMDB0257637
     RDKit          3D
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimi...
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.7804    0.0719    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.1728    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.9646   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -0.8234   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.3770   -0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.5285   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.4354    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.7710   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.5009   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.9226   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.2637   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -0.5732    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.9333    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.0245    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -0.4167    2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.4580    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    2.6356    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.3452    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010   -0.1868    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.2641   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -1.9213   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.7359   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.3535    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -1.1834   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.0482   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.6285   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.2002   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.0095    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.3720    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.1336    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    0.1067    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  2  0
 14  7  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv1652309112120402D          

 18 19  0  0  0  0            999 V2000
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257637

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(OC2OC(CO)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O6/c10-5-1-2-12(9(16)11-5)18-8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)

> <INCHI_KEY>
QYVZUVDUGVPFFK-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O6

> <MOLECULAR_WEIGHT>
259.218

> <EXACT_MASS>
259.080435151

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.564677129355154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.6464143546666667

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.816559744445296

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.226508150657837

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2304597464708018

> <JCHEM_POLAR_SURFACE_AREA>
137.84

> <JCHEM_REFRACTIVITY>
55.895

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257637
     RDKit          3D
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimi...
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.7804    0.0719    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.1728    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.9646   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -0.8234   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.3770   -0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.5285   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.4354    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.7710   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.5009   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.9226   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.2637   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -0.5732    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.9333    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.0245    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -0.4167    2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.4580    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    2.6356    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.3452    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010   -0.1868    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.2641   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -1.9213   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.7359   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.3535    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -1.1834   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.0482   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.6285   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.2002   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.0095    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.3720    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.1336    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    0.1067    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  2  0
 14  7  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 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       0.199   4.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   3.735   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.468   4.505   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.802   6.815   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.134   6.815   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.533   6.815   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.802   3.735   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.556   1.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.032  -0.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.572  -0.175   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.048   1.290   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.477  -1.421   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.851  -2.828   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.127  -1.421   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.091   1.766   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0257637
HETATM    1  N1  UNL     1       5.780   0.072   0.287  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.376   0.173   0.161  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.588  -0.965  -0.032  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.212  -0.823  -0.152  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.613   0.377  -0.087  1.00  0.00           N  
HETATM    6  O1  UNL     1       0.276   0.528  -0.202  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.693  -0.435   0.149  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.430  -0.771  -0.956  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.753  -0.501  -0.721  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.048   0.923  -1.163  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.376   1.264  -0.952  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.937  -0.573   0.785  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.012  -1.933   1.120  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.616   0.025   1.229  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.248  -0.417   2.493  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.387   1.458   0.099  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.907   2.636   0.173  1.00  0.00           O  
HETATM   18  N3  UNL     1       3.731   1.345   0.218  1.00  0.00           N  
HETATM   19  H1  UNL     1       6.201  -0.187   1.185  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.368   0.264  -0.542  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.091  -1.921  -0.082  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.652  -1.736  -0.300  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.167  -1.353   0.541  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.455  -1.183  -1.249  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.851   1.048  -2.246  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.394   1.628  -0.636  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.485   2.200  -0.630  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.808  -0.010   1.135  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.701  -2.372   0.554  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.770   1.134   1.243  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.437   0.107   2.743  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   18   18
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   16
CONECT    6    7
CONECT    7    8   14   23
CONECT    8    9
CONECT    9   10   12   24
CONECT   10   11   25   26
CONECT   11   27
CONECT   12   13   14   28
CONECT   13   29
CONECT   14   15   30
CONECT   15   31
CONECT   16   17   17   18
END

HMDB0257637
     RDKit          3D
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimi...
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.7804    0.0719    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.1728    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.9646   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -0.8234   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.3770   -0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.5285   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.4354    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.7710   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.5009   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.9226   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.2637   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -0.5732    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.9333    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.0245    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -0.4167    2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.4580    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    2.6356    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.3452    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010   -0.1868    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.2641   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -1.9213   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.7359   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.3535    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -1.1834   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.0482   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.6285   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.2002   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.0095    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.3720    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.1336    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    0.1067    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  2  0
 14  7  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₃N₃O₆

Average Molecular Weight

259.218

Monoisotopic Molecular Weight

259.080435151

IUPAC Name

4-amino-1-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2-dihydropyrimidin-2-one

Traditional Name

4-amino-1-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(OC2OC(CO)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C9H13N3O6/c10-5-1-2-12(9(16)11-5)18-8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)

InChI Key

QYVZUVDUGVPFFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Primary aromatic amine
Pyrimidine
Imidolactam
Oxolane
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Alcohol
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-2.6	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.9 m³·mol⁻¹	ChemAxon
Polarizability	23.56 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]+	160.535	30932474
DeepCCS	[M-H]-	158.177	30932474
DeepCCS	[M-2H]-	191.063	30932474
DeepCCS	[M+Na]+	166.628	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.31 minutes	32390414
Predicted by Siyang on May 30, 2022	9.301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	436.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	301.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	241.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	816.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	554.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	714.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	669.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	416.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	269.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one	NC1=NC(=O)N(OC2OC(CO)C(O)C2O)C=C1	4136.4	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one	NC1=NC(=O)N(OC2OC(CO)C(O)C2O)C=C1	2553.4	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one	NC1=NC(=O)N(OC2OC(CO)C(O)C2O)C=C1	2654.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2584.6	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2548.5	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3115.6	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2599.3	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2681.6	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #2	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3161.6	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2588.7	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2676.4	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #3	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3136.9	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2573.8	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2638.3	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	3072.4	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2591.2	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2603.5	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,5TMS,isomer #1	C[Si](C)(C)OCC1OC(ON2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2822.8	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(OC2OC(CO[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	3457.0	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(OC2OC(CO[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	3307.4	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(OC2OC(CO[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	3438.9	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3415.0	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3446.1	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3402.7	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3412.1	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3436.8	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3381.9	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(ON2C=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	3400.7	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(ON2C=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	3381.5	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(ON2C=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	3328.4	Standard polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3561.9	Semi standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3525.8	Standard non polar	33892256
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(ON2C=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	3245.4	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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9320000000-9797c46f6689db01e88f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-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

13251828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18505434

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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one (HMDB0257637)

MOL for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

3D MOL for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

3D SDF for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

3D-SDF for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

PDB for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

3D PDB for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

SMILES for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

INCHI for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

Structure for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

3D Structure for HMDB0257637 (4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra