4-Amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
Basic information
- CAS
66642-55-5- Standard SMILES
Nc1ncn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1- InChIKey
JQHZISUSXMJEPR-KVQBGUIXSA-N- Molecular formula
- C8H13N4O7P
- Average molar mass
- 308.19 g/mol
- Monoisotopic mass
- 308.05218576
Names & identifiers
- Preferred name
- 4-Amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
- IUPAC
- [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
- English name
- 5-aza-2'-deoxycytidine-5'-monophosphate
- Molecular formula
- C8H13N4O7P
- Molecular weight
- 308.19
Names & synonyms
66642-55-55-Aza-dcmp5-Aza-2'-deoxycytidine-5'-monophosphateY8E227WD265-AZA-2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-oneRefChem:9122995-AZA-CYTIDINE-5'MONOPHOSPHATE[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate5-Aza-2'-deoxy Cytidine 5'-MonophosphateUNII-Y8E227WD26
Show more names
DecitabineImpurity54TriethylamineSalt1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-
SCHEMBL1152822DTXSID809852255-AZA-2'-DEOXYCYTIDINE MONOPHOSPHATEQ274558801-(2-Deoxy-5-O-phosphonopentofuranosyl)-4-imino-1,4-dihydro-1,3,5-triazin-2-ol1,3,5-TRIAZIN-2(1H)-ONE, 4-AMINO-1-(2-DEOXY-5-O-PHOSPHONO-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-imino-1,4-dihydro-1,3,5-triazin-2-ol4-AMINO-1-(2-DEOXY-5-O-PHOSPHONO-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-1,3,5-TRIAZIN-2(1H)-ONE
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 623.7 · 623.7±65.0 °C(Predicted)
- Density
- 2.18 · 2.18±0.1 g/cm3(Predicted)
- pka
- 1.86 · 1.86±0.10(Predicted)
- FDA UNII
- 8 E227WD26 · Y8E227WD26
Chemistry & industry
Applications
UsesA metabolite of Azadeoxycytidine (A796950), as neoplasm inhibitor.
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Compound notes
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