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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:52:20 UTC

Update Date

2021-09-26 22:56:11 UTC

HMDB ID

HMDB0246860

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,6-Dihydro-5-azacytidine

Description

5,6-Dihydro-5-azacytidine belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on 5,6-Dihydro-5-azacytidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,6-dihydro-5-azacytidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,6-Dihydro-5-azacytidine 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

HMDB0246860
     RDKit          3D
5,6-Dihydro-5-azacytidine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.2312    0.5860   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    0.4262    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2775   -0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.1111   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.1128    0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -0.0419    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.9242    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.4835    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    1.0413   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.4266   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.0153    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.5680   -0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -1.3110    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.4381    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.2742    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.2800    2.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4316    1.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.4908   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.1539    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.8626   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9082   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.0145    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.8954    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    0.6719   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.7233   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.7024   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.3641    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.8466   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.3680   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -3.2451    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.5532    2.1656 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

  Mrv1652309112101522D          

 17 18  0  0  0  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246860

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)

> <INCHI_KEY>
LJIRBXZDQGQUOO-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O5

> <MOLECULAR_WEIGHT>
246.223

> <EXACT_MASS>
246.096419567

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.824488013179224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.8129659209999995

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.62642917249152

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211967656915322

> <JCHEM_PKA_STRONGEST_BASIC>
6.411420653847648

> <JCHEM_POLAR_SURFACE_AREA>
140.64000000000001

> <JCHEM_REFRACTIVITY>
52.794599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydro-1,3,5-triazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246860
     RDKit          3D
5,6-Dihydro-5-azacytidine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.2312    0.5860   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    0.4262    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2775   -0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.1111   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.1128    0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -0.0419    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.9242    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.4835    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    1.0413   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.4266   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.0153    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.5680   -0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -1.3110    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.4381    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.2742    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.2800    2.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4316    1.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.4908   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.1539    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.8626   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9082   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.0145    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.8954    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    0.6719   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.7233   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.7024   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.3641    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.8466   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.3680   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -3.2451    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.5532    2.1656 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 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       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.802   3.735   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.469   3.735   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.803   1.425   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.136   1.425   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.890  -1.020   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.460  -3.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.087  -5.138   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.811  -3.731   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.846  -0.544   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.136   6.045   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    3                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246860
HETATM    1  N1  UNL     1       5.231   0.586  -0.117  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.822   0.426   0.044  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.037   0.278  -0.953  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.619   0.111  -0.891  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.040   0.113   0.408  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.370  -0.042   0.668  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.139   0.924   0.025  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.443   0.484   0.197  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.358   1.041  -0.849  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.346   2.427  -0.770  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.416  -1.015   0.195  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.154  -1.568  -0.845  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.936  -1.311   0.071  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.556  -2.438   0.782  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.863   0.274   1.555  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.374   0.280   2.730  1.00  0.00           O  
HETATM   17  N4  UNL     1       3.269   0.432   1.355  1.00  0.00           N  
HETATM   18  H1  UNL     1       5.555   1.491  -0.524  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.914  -0.154   0.155  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.145   0.863  -1.570  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.419  -0.908  -1.348  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.630  -0.015   1.740  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.776   0.895   1.191  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.067   0.672  -1.850  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.402   0.723  -0.606  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.507   2.702  -0.339  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.802  -1.364   1.186  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.027  -1.847  -0.464  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.685  -1.368  -1.001  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.587  -3.245   0.209  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.913   0.553   2.166  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5   20   21
CONECT    5    6   15
CONECT    6    7   13   22
CONECT    7    8
CONECT    8    9   11   23
CONECT    9   10   24   25
CONECT   10   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29
CONECT   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0246860
     RDKit          3D
5,6-Dihydro-5-azacytidine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.2312    0.5860   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    0.4262    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2775   -0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.1111   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.1128    0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -0.0419    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.9242    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.4835    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    1.0413   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.4266   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.0153    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.5680   -0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -1.3110    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.4381    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.2742    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.2800    2.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4316    1.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.4908   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.1539    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.8626   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9082   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.0145    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.8954    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    0.6719   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.7233   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.7024   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.3641    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.8466   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.3680   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -3.2451    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.5532    2.1656 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₄N₄O₅

Average Molecular Weight

246.223

Monoisotopic Molecular Weight

246.096419567

IUPAC Name

6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazin-2-one

Traditional Name

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydro-1,3,5-triazin-2-one

CAS Registry Number

Not Available

SMILES

NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1

InChI Identifier

InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)

InChI Key

LJIRBXZDQGQUOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Aminotriazine
Triazinone
Monosaccharide
Triazine
1,3,5-triazine
Tetrahydrofuran
Urea
Secondary alcohol
Guanidine
Carbonic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Oxacycle
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Alcohol
Imine
Primary alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-2.5	ALOGPS
logP	-2.8	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	6.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.79 m³·mol⁻¹	ChemAxon
Polarizability	22.82 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]+	153.438	30932474
DeepCCS	[M-H]-	151.08	30932474
DeepCCS	[M-2H]-	185.986	30932474
DeepCCS	[M+Na]+	161.679	30932474
AllCCS	[M+H]+	154.9	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.4	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	152.9	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
5,6-Dihydro-5-azacytidine	NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1	3912.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine	NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1	1974.6	Standard non polar	33892256
5,6-Dihydro-5-azacytidine	NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1	2574.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydro-5-azacytidine,4TMS,isomer #1	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1	2541.0	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #1	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1	2550.2	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #1	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1	4326.0	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C1O	2502.7	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C1O	2523.1	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C1O	3858.5	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2498.2	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2530.9	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3876.3	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2CN=C(N)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2407.8	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2CN=C(N)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2397.3	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2CN=C(N)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4312.1	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O[Si](C)(C)C)C1O	2556.7	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O[Si](C)(C)C)C1O	2580.4	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O[Si](C)(C)C)C1O	4051.6	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #4	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2485.1	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #4	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2478.0	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #4	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4152.8	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O)C1O[Si](C)(C)C	2558.5	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O)C1O[Si](C)(C)C	2558.9	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O)C1O[Si](C)(C)C	4023.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #6	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	2487.6	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #6	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	2469.1	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #6	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	4140.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C1O	2503.5	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C1O	2552.6	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C1O	3914.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C1O[Si](C)(C)C	2538.5	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C1O[Si](C)(C)C	2558.5	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C1O[Si](C)(C)C	3968.3	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #9	C[Si](C)(C)NC1=NCN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2486.8	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #9	C[Si](C)(C)NC1=NCN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2456.6	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TMS,isomer #9	C[Si](C)(C)NC1=NCN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4065.0	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2580.6	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2579.5	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3707.1	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #2	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2499.2	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #2	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2477.0	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #2	C[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3802.0	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O	2530.4	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O	2554.9	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O	3566.3	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C1O[Si](C)(C)C	2529.9	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C1O[Si](C)(C)C	2541.1	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C1O[Si](C)(C)C	3558.2	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C1O[Si](C)(C)C	2525.0	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C1O[Si](C)(C)C	2523.1	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C1O[Si](C)(C)C	3477.5	Standard polar	33892256
5,6-Dihydro-5-azacytidine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2557.2	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2553.7	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3175.5	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(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(=O)N1	3382.3	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(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(=O)N1	3386.1	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(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(=O)N1	4306.7	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C1O	3271.1	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C1O	3317.1	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C1O	3812.7	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3270.3	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3325.4	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3825.0	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3220.6	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3233.8	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4395.2	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3362.3	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3389.5	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	4019.1	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3285.4	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3277.3	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4107.6	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3367.3	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3371.5	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	4002.6	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3287.7	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3262.9	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)N1[Si](C)(C)C(C)(C)C	4099.6	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O	3266.0	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O	3350.4	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O	3858.7	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(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	3333.1	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(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	3360.0	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(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	3950.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3274.2	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3238.4	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4036.6	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3534.8	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3520.7	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(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	3789.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(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(=O)N1[Si](C)(C)C(C)(C)C	3439.0	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(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(=O)N1[Si](C)(C)C(C)(C)C	3414.9	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NCN(C2OC(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(=O)N1[Si](C)(C)C(C)(C)C	3897.9	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3462.6	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3524.0	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3635.0	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3462.5	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3511.0	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3628.3	Standard polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C1O[Si](C)(C)C(C)(C)C	3436.2	Semi standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C1O[Si](C)(C)C(C)(C)C	3485.0	Standard non polar	33892256
5,6-Dihydro-5-azacytidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C1O[Si](C)(C)C(C)(C)C	3567.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9530000000-3deb8eab0933b9420405	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydro-5-azacytidine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-azacytidine 10V, Positive-QTOF	splash10-014i-1900000000-b83f6705cbe025558578	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-azacytidine 20V, Positive-QTOF	splash10-02t9-2900000000-868b87577db7abd37399	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-azacytidine 40V, Positive-QTOF	splash10-0cdi-9700000000-5c93427b7c2aa3f2a6f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-azacytidine 10V, Negative-QTOF	splash10-03dj-3960000000-2a64acea59d080e8790e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-azacytidine 20V, Negative-QTOF	splash10-0006-9400000000-600bc974fbcb31150058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5-azacytidine 40V, Negative-QTOF	splash10-0006-9000000000-f800dbd0edf912d276a0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

283153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

319859

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 5,6-Dihydro-5-azacytidine (HMDB0246860)

MOL for HMDB0246860 (5,6-Dihydro-5-azacytidine)

3D MOL for HMDB0246860 (5,6-Dihydro-5-azacytidine)

3D SDF for HMDB0246860 (5,6-Dihydro-5-azacytidine)

3D-SDF for HMDB0246860 (5,6-Dihydro-5-azacytidine)

PDB for HMDB0246860 (5,6-Dihydro-5-azacytidine)

3D PDB for HMDB0246860 (5,6-Dihydro-5-azacytidine)

SMILES for HMDB0246860 (5,6-Dihydro-5-azacytidine)

INCHI for HMDB0246860 (5,6-Dihydro-5-azacytidine)

Structure for HMDB0246860 (5,6-Dihydro-5-azacytidine)

3D Structure for HMDB0246860 (5,6-Dihydro-5-azacytidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra