| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:23:57 UTC |
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| Update Date | 2016-11-09 01:15:21 UTC |
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| Accession Number | CHEM016237 |
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| Identification |
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| Common Name | 6-Azacytidine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 6-Azacytidine | MeSH |
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| Chemical Formula | C8H12N4O5 |
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| Average Molecular Mass | 244.207 g/mol |
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| Monoisotopic Mass | 244.081 g/mol |
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| CAS Registry Number | 3131-60-0 |
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| IUPAC Name | (2R,3R,4S,5R)-2-(3-hydroxy-5-imino-2,5-dihydro-1,2,4-triazin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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| Traditional Name | (2R,3R,4S,5R)-2-(3-hydroxy-5-imino-1,2,4-triazin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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| SMILES | [H][C@]1(CO)O[C@@]([H])(N2N=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)/t3-,5-,6-,7-/m1/s1 |
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| InChI Key | OZQDLJNDRVBCST-SHUUEZRQSA-N |
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| Chemical Taxonomy |
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| 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). |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Glycosylamines |
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| Alternative Parents | |
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| Substituents | - N-glycosyl compound
- Pentose monosaccharide
- Monosaccharide
- Triazine
- 1,2,4-triazine
- Imidolactam
- Heteroaromatic compound
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Alcohol
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ot-2920000000-a444845560b993b3680c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-2900000000-7345bab7dbb89de1849e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6w-9300000000-52acc6e98046882fd6a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-8910000000-cbb23ed47a1aa30caa41 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kf-9200000000-483ec88b78a39fe5d244 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-9100000000-26555cb5536ececbe2a4 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 65114 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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