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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:52:23 UTC

Update Date

2021-09-26 22:56:11 UTC

HMDB ID

HMDB0246861

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 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 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

HMDB0246861
     RDKit          3D
5,6-Dihydro-5'-azacytidine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.9420    0.2685   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.3348   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.7992   -1.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.8860   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.3266   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4525    0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0391    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.9437   -0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.2665   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    0.5390    1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.8646    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.2078   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.7958   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.1761   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.8442   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.4591    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -0.1411    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    1.0241    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5308   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.2497    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.6236   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0839    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    2.3314    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.7442    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.5817   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.0801   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -0.2873   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -0.0996    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.5507    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.1921    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -1.2472    1.1148 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
M  END

  Mrv1652309112101522D          

 17 18  0  0  0  0            999 V2000
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246861

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(CC1)C1OC(NO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O5/c9-3-1-2-12(8(15)10-3)7-5(14)4(13)6(11-16)17-7/h4-7,11,13-14,16H,1-2H2,(H2,9,10,15)

> <INCHI_KEY>
BPRCGRFVRRQDLO-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O5

> <MOLECULAR_WEIGHT>
246.223

> <EXACT_MASS>
246.096419567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.875228068882706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-2.8875662606666666

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795263484700587

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.383363067868647

> <JCHEM_PKA_STRONGEST_BASIC>
3.8576125056769843

> <JCHEM_POLAR_SURFACE_AREA>
140.64000000000001

> <JCHEM_REFRACTIVITY>
63.30330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246861
     RDKit          3D
5,6-Dihydro-5'-azacytidine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.9420    0.2685   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.3348   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.7992   -1.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.8860   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.3266   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4525    0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0391    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.9437   -0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.2665   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    0.5390    1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.8646    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.2078   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.7958   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.1761   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.8442   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.4591    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -0.1411    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    1.0241    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5308   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.2497    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.6236   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0839    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    2.3314    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.7442    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.5817   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.0801   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -0.2873   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -0.0996    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.5507    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.1921    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -1.2472    1.1148 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.468  10.435   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.143   0.659   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.517  -0.748   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.242   3.846   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246861
HETATM    1  N1  UNL     1      -4.942   0.269  -0.301  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.514   0.335  -0.174  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.806   0.799  -1.160  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.388   0.886  -1.081  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.662   1.327  -2.009  1.00  0.00           O  
HETATM    6  N3  UNL     1      -0.723   0.452   0.115  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.625   0.039   0.213  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.557   0.944  -0.285  1.00  0.00           O  
HETATM    9  C4  UNL     1       2.764   0.266  -0.270  1.00  0.00           C  
HETATM   10  N4  UNL     1       3.372   0.539   1.042  1.00  0.00           N  
HETATM   11  O3  UNL     1       3.555   1.865   1.180  1.00  0.00           O  
HETATM   12  C5  UNL     1       2.477  -1.208  -0.406  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.153  -1.796  -1.453  1.00  0.00           O  
HETATM   14  C6  UNL     1       0.963  -1.176  -0.665  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.805  -0.844  -1.985  1.00  0.00           O  
HETATM   16  C7  UNL     1      -1.560   0.459   1.297  1.00  0.00           C  
HETATM   17  C8  UNL     1      -2.900  -0.141   1.070  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.508   1.024   0.095  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.356  -0.531  -0.783  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.932  -0.250   1.243  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.424   0.624  -1.083  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.864   0.084   1.803  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.588   2.331   0.308  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.615  -1.744   0.556  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.651  -2.582  -1.065  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.468  -2.080  -0.334  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.567  -0.287  -2.288  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.019  -0.100   2.098  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.648   1.551   1.576  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.554   0.192   1.930  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.801  -1.247   1.115  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   16
CONECT    7    8   14   20
CONECT    8    9
CONECT    9   10   12   21
CONECT   10   11   22
CONECT   11   23
CONECT   12   13   14   24
CONECT   13   25
CONECT   14   15   26
CONECT   15   27
CONECT   16   17   28   29
CONECT   17   30   31
END

HMDB0246861
     RDKit          3D
5,6-Dihydro-5'-azacytidine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.9420    0.2685   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.3348   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.7992   -1.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.8860   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.3266   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4525    0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0391    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.9437   -0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.2665   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    0.5390    1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.8646    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.2078   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.7958   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.1761   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.8442   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    0.4591    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -0.1411    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    1.0241    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5308   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.2497    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.6236   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.0839    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    2.3314    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.7442    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.5817   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.0801   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -0.2873   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -0.0996    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.5507    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.1921    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -1.2472    1.1148 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 17 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

4-amino-1-[3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]-1,2,5,6-tetrahydropyrimidin-2-one

Traditional Name

4-amino-1-[3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]-5,6-dihydropyrimidin-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(CC1)C1OC(NO)C(O)C1O

InChI Identifier

InChI=1S/C8H14N4O5/c9-3-1-2-12(8(15)10-3)7-5(14)4(13)6(11-16)17-7/h4-7,11,13-14,16H,1-2H2,(H2,9,10,15)

InChI Key

BPRCGRFVRRQDLO-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
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Tetrahydrofuran
Secondary alcohol
Isourea
1,2-diol
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Alcohol
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	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.3 m³·mol⁻¹	ChemAxon
Polarizability	22.88 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]+	153.074	30932474
DeepCCS	[M-H]-	150.717	30932474
DeepCCS	[M-2H]-	184.121	30932474
DeepCCS	[M+Na]+	159.168	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydro-5'-azacytidine	NC1=NC(=O)N(CC1)C1OC(NO)C(O)C1O	3796.9	Standard polar	33892256
5,6-Dihydro-5'-azacytidine	NC1=NC(=O)N(CC1)C1OC(NO)C(O)C1O	2136.5	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine	NC1=NC(=O)N(CC1)C1OC(NO)C(O)C1O	2691.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydro-5'-azacytidine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(NO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2577.9	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(NO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2464.1	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(NO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	3999.1	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(N(O)[Si](C)(C)C)OC1N1CCC(N)=NC1=O	2492.4	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(N(O)[Si](C)(C)C)OC1N1CCC(N)=NC1=O	2416.6	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(N(O)[Si](C)(C)C)OC1N1CCC(N)=NC1=O	4356.1	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #3	C[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	2584.2	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #3	C[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	2531.8	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #3	C[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O	3958.7	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	2531.2	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	2530.2	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4170.6	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(NO)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2577.5	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(NO)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2502.9	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(NO)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3992.0	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	2533.3	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	2522.6	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4170.7	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #7	C[Si](C)(C)N(O)C1OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	2560.4	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #7	C[Si](C)(C)N(O)C1OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	2620.2	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TMS,isomer #7	C[Si](C)(C)N(O)C1OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O	4138.5	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #1	C[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2574.1	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #1	C[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2559.5	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #1	C[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	3542.6	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2525.2	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2548.4	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	3828.9	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #3	C[Si](C)(C)OC1C(O)C(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1N(O)[Si](C)(C)C	2570.2	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #3	C[Si](C)(C)OC1C(O)C(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1N(O)[Si](C)(C)C	2615.6	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #3	C[Si](C)(C)OC1C(O)C(N2CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1N(O)[Si](C)(C)C	3773.7	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #4	C[Si](C)(C)OC1C(O)C(N(O)[Si](C)(C)C)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2555.1	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #4	C[Si](C)(C)OC1C(O)C(N(O)[Si](C)(C)C)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2608.2	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TMS,isomer #4	C[Si](C)(C)OC1C(O)C(N(O)[Si](C)(C)C)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3772.7	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,5TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(N(O)[Si](C)(C)C)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2573.4	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,5TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(N(O)[Si](C)(C)C)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2623.6	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,5TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(N(O)[Si](C)(C)C)OC1N1CCC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3458.4	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(NO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3177.3	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(NO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3151.8	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(NO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3975.5	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N)=NC1=O	3152.5	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N)=NC1=O	3148.8	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N)=NC1=O	4432.8	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3185.0	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3193.4	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(NO)OC(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3885.8	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3156.7	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3202.9	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4131.9	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(NO)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3185.5	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(NO)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3165.3	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(NO)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3908.8	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3169.1	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3191.7	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4132.6	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(O)C1OC(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3177.7	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(O)C1OC(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	3254.1	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(O)C1OC(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O	4043.7	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(NO)OC(N2CCC(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	3348.4	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(NO)OC(N2CCC(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	3396.4	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(NO)OC(N2CCC(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	3634.8	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3341.6	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3390.1	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(N(O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3884.3	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1N(O)[Si](C)(C)C(C)(C)C	3365.9	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1N(O)[Si](C)(C)C(C)(C)C	3443.1	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(N2CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1N(O)[Si](C)(C)C(C)(C)C	3828.3	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3369.1	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3430.0	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3825.3	Standard polar	33892256
5,6-Dihydro-5'-azacytidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3533.1	Semi standard non polar	33892256
5,6-Dihydro-5'-azacytidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3586.1	Standard non polar	33892256
5,6-Dihydro-5'-azacytidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(N(O)[Si](C)(C)C(C)(C)C)OC1N1CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3626.0	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	splash10-056r-9310000000-b1d8a75ba27640aab199	2021-09-24	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_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_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 (TBDMS_2_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	splash10-03dj-4910000000-2f7cf768e3166b76c245	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5'-azacytidine 20V, Positive-QTOF	splash10-03di-3900000000-80d759257a231ffff59e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5'-azacytidine 40V, Positive-QTOF	splash10-03di-9300000000-1eaafc9f9b1efd0bdae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5'-azacytidine 10V, Negative-QTOF	splash10-03di-3910000000-79b47e8ce20d47f154ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5'-azacytidine 20V, Negative-QTOF	splash10-08ml-9800000000-cdcfbda3881847e6b9b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydro-5'-azacytidine 40V, Negative-QTOF	splash10-0007-9000000000-9eb104d2c69bfd6ee0ac	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 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	¹H NMR Spectrum (1D, 400 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, 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76060675

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 (HMDB0246861)

MOL for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

3D MOL for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

3D SDF for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

3D-SDF for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

PDB for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

3D PDB for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

SMILES for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

INCHI for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

Structure for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

3D Structure for HMDB0246861 (5,6-Dihydro-5'-azacytidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra