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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:58:34 UTC

Update Date

2021-09-26 22:58:53 UTC

HMDB ID

HMDB0248552

Secondary Accession Numbers

None

Metabolite Identification

Common Name

arabinofuranosyl-5-azacytosine

Description

Azacytidine, 5-, also known as 5 azacytidine or vidaza, 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 a significant number of articles have been published on Azacytidine, 5-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arabinofuranosyl-5-azacytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically arabinofuranosyl-5-azacytosine 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

HMDB0252177
     RDKit          3D
Fazarabine
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.1869    0.1305   -0.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.1005   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    1.0298   -0.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.9779   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    0.0025    0.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.0457    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0250    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.6136   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.3186    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.6875   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.8623   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.3343    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.3145    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -2.1304   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.9368    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.8971    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.8954    0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    0.1627   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.1198    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7532   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.0018    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.9703   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.9743   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.1303    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    2.8620    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.2844   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.2120    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -1.9277    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -2.0161   -1.3281 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
  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  2  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

  Mrv1533004241520042D          

 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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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>
HMDB0248552

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=N1)C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)

> <INCHI_KEY>
NMUSYJAQQFHJEW-UHFFFAOYSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.207

> <EXACT_MASS>
244.080769502

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.1451086814915

> <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]-1,2-dihydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.065332952

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932867726829794

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551469081388046

> <JCHEM_PKA_STRONGEST_BASIC>
-0.381315609353963

> <JCHEM_POLAR_SURFACE_AREA>
140.97000000000003

> <JCHEM_REFRACTIVITY>
52.1932

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azacitidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252177
     RDKit          3D
Fazarabine
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.1869    0.1305   -0.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.1005   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    1.0298   -0.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.9779   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    0.0025    0.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.0457    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0250    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.6136   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.3186    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.6875   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.8623   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.3343    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.3145    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -2.1304   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.9368    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.8971    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.8954    0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    0.1627   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.1198    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7532   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.0018    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.9703   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.9743   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.1303    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    2.8620    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.2844   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.2120    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -1.9277    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -2.0161   -1.3281 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
  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  2  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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    HMDB0248552
HETATM    1  N1  UNL     1       5.088  -0.222   0.501  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.732   0.132   0.307  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.765  -0.214   1.190  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.471   0.132   0.991  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.100   0.832  -0.093  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.292   1.180  -0.266  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.038   0.968   0.862  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.762  -0.185   0.751  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.219   0.165   1.080  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.190   0.662   2.397  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.634  -0.712  -0.645  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.879  -1.026  -1.209  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.945   0.399  -1.377  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.053  -0.106  -2.297  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.035   1.189  -0.986  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.691   1.849  -2.009  1.00  0.00           O  
HETATM   17  N4  UNL     1       3.322   0.840  -0.780  1.00  0.00           N  
HETATM   18  H1  UNL     1       5.843   0.463   0.362  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.317  -1.185   0.786  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.762  -0.184   1.745  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.373   2.282  -0.503  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.486  -0.980   1.479  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.485   1.040   0.429  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.885  -0.688   0.962  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.528  -0.019   3.029  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.959  -1.603  -0.661  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.858  -0.639  -2.134  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.695   1.037  -1.882  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.154  -1.051  -2.031  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   17   17
CONECT    3    4    4
CONECT    4    5   20
CONECT    5    6   15
CONECT    6    7   13   21
CONECT    7    8
CONECT    8    9   11   22
CONECT    9   10   23   24
CONECT   10   25
CONECT   11   12   13   26
CONECT   12   27
CONECT   13   14   28
CONECT   14   29
CONECT   15   16   16   17
END

HMDB0252177
     RDKit          3D
Fazarabine
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.1869    0.1305   -0.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.1005   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    1.0298   -0.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.9779   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    0.0025    0.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.0457    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0250    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.6136   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.3186    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.6875   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.8623   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.3343    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.3145    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -2.1304   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -0.9368    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.8971    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.8954    0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    0.1627   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.1198    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7532   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.0018    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.9703   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    0.9743   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.1303    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    2.8620    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.2844   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.2120    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -1.9277    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -2.0161   -1.3281 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
  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  2  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-beta-D-Arabinosyl-5-azacytosine	MeSH
5 Azacytidine	MeSH
5-Azacytidine	MeSH
5-Azacytosine arabinoside	MeSH
Azacitidine	MeSH
Azacytidine	MeSH
Vidaza	MeSH
Ara-5-aza-cyd	MeSH
Ara-5-azacytosine	MeSH
Ara-ac	MeSH
Arabinofuranosyl-5-azacytosine	MeSH
Arabinosyl-5-azacytosine	MeSH
Fazarabine	MeSH

Chemical Formula

C₈H₁₂N₄O₅

Average Molecular Weight

244.207

Monoisotopic Molecular Weight

244.080769502

IUPAC Name

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

Traditional Name

azacitidine

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=N1)C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)

InChI Key

NMUSYJAQQFHJEW-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
Amino-1,3,5-triazine
Aminotriazine
Triazinone
Monosaccharide
Triazine
1,3,5-triazine
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Primary amine
Primary alcohol
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	-2.4	ALOGPS
logP	-3.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.19 m³·mol⁻¹	ChemAxon
Polarizability	22.15 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]+	158.745	30932474
DeepCCS	[M-H]-	156.387	30932474
DeepCCS	[M-2H]-	189.611	30932474
DeepCCS	[M+Na]+	164.838	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]-	151.7	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
arabinofuranosyl-5-azacytosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N)=NC1=O	2491.5	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N)=NC1=O	2348.8	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N)=NC1=O	4216.5	Standard polar	33892256
arabinofuranosyl-5-azacytosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O)C1O[Si](C)(C)C	2458.1	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O)C1O[Si](C)(C)C	2412.5	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O)C1O[Si](C)(C)C	3713.7	Standard polar	33892256
arabinofuranosyl-5-azacytosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O[Si](C)(C)C	2434.6	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O[Si](C)(C)C	2385.6	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O[Si](C)(C)C	3661.7	Standard polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2393.1	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2435.9	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3386.0	Standard polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2467.1	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2493.3	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3585.1	Standard polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2447.7	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2457.0	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3509.1	Standard polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2474.3	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2592.2	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3457.4	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2436.6	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2492.4	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3178.9	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2475.2	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2620.6	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	3134.7	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2472.3	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2601.5	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3121.9	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2465.0	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2586.1	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	3051.0	Standard polar	33892256
arabinofuranosyl-5-azacytosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2480.0	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2581.8	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2787.2	Standard polar	33892256
arabinofuranosyl-5-azacytosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O	2769.9	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O	2561.1	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O	4177.7	Standard polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	2933.3	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	2860.0	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3772.7	Standard polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	2930.1	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	2912.6	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3951.7	Standard polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	2942.4	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	2834.0	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3706.5	Standard polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C(C)(C)C	2936.4	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C(C)(C)C	2962.4	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C(C)(C)C	3820.1	Standard polar	33892256
arabinofuranosyl-5-azacytosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3116.5	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3177.0	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O	3497.4	Standard polar	33892256
arabinofuranosyl-5-azacytosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3110.5	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3186.9	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3517.0	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(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=N1	3272.4	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(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=N1	3288.8	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(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=N1	3457.0	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3294.9	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3406.4	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3368.2	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3307.4	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3386.6	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3358.8	Standard polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(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	3280.1	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(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	3356.4	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(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	3301.2	Standard polar	33892256
arabinofuranosyl-5-azacytosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3426.1	Semi standard non polar	33892256
arabinofuranosyl-5-azacytosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3533.8	Standard non polar	33892256
arabinofuranosyl-5-azacytosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(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	3205.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08nc-9420000000-deb4c3c2e01ce611d805	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - arabinofuranosyl-5-azacytosine GC-MS (TBDMS_3_5) - 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 - arabinofuranosyl-5-azacytosine 10V, Positive-QTOF	splash10-03di-0900000000-ad27e26e064f360f3006	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arabinofuranosyl-5-azacytosine 20V, Positive-QTOF	splash10-03di-4900000000-5d9421c40d3f45d9dc69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arabinofuranosyl-5-azacytosine 40V, Positive-QTOF	splash10-03ka-9500000000-79a738f312e868981bd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arabinofuranosyl-5-azacytosine 10V, Negative-QTOF	splash10-01ox-1960000000-94c1bdd861f9dd5e7a9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arabinofuranosyl-5-azacytosine 20V, Negative-QTOF	splash10-0006-9500000000-0f6f7a947b16f6e8119a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arabinofuranosyl-5-azacytosine 40V, Negative-QTOF	splash10-00kf-9000000000-6ba499348317121c0ac2	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	¹H NMR Spectrum (1D, 300 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	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

1739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1805

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 arabinofuranosyl-5-azacytosine (HMDB0248552)

MOL for HMDB0248552 (arabinofuranosyl-5-azacytosine)

3D MOL for HMDB0248552 (arabinofuranosyl-5-azacytosine)

3D SDF for HMDB0248552 (arabinofuranosyl-5-azacytosine)

3D-SDF for HMDB0248552 (arabinofuranosyl-5-azacytosine)

PDB for HMDB0248552 (arabinofuranosyl-5-azacytosine)

3D PDB for HMDB0248552 (arabinofuranosyl-5-azacytosine)

SMILES for HMDB0248552 (arabinofuranosyl-5-azacytosine)

INCHI for HMDB0248552 (arabinofuranosyl-5-azacytosine)

Structure for HMDB0248552 (arabinofuranosyl-5-azacytosine)

3D Structure for HMDB0248552 (arabinofuranosyl-5-azacytosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra