Basic information
- CAS
28998-36-9- Standard SMILES
Nc1ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1- InChIKey
XMEBCSNOBVAIDQ-MOUTVQLLSA-N- Molecular formula
- C29H24N4O8
- Average molar mass
- 556.5 g/mol
Names & identifiers
- Preferred name
- 2',3',5'-Tri-o-benzoyl-5-azacytidine
- IUPAC
- [(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
- English name
- 4-Amino-1-(2-O,3-O,5-O-tribenzoyl-β-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
- Molecular formula
- C29H24N4O8
- Molecular weight
- 556.53
Names & synonyms
2',3',5'-Tri-o-benzoyl-5-azacytidineKY8NK5JU5K28998-36-9UNII-KY8NK5JU5K5-Azacytidine 2',3',5'-tribenzoateNSC-2919311,3,5-Triazin-2(1H)-one, 4-amino-1-(2,3,5-tri-o-benzoyl-beta-D-ribofuranosyl)-4-Amino-1-(2,3,5-tri-o-benzoyl-beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one(2R,3R,4R,5R)-2-(4-Amino-2-oxo-1,3,5-triazin-1(2H)-yl)-5-((benzoyloxy)methyl)tetrahydrofuran-3,4-diyl dibenzoate5-azacytidine tribenzoateorb1907420SCHEMBL2295858
Show more names
Azacitidine Impurity 39azacytidine impurity 29 or 26 or 165-Aza-2’,3’,5’-tri-O-benzoylcytidine1,3,5-Triazin-2(1H)-one, 4-amino-1-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)-4-Amino-1-(2-O,3-O,5-O-tribenzoyl-β-D-ribofuranosyl)-1,3,5-triazin-2(1H)-oneN-(3-(1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-((tert-butyldimethylsilyl)oxy)-4-(((2-cyanoethoxy)(diisopropylamino)phosphaneyl)oxy)tetrahydrofuran-2-yl)-4-hydroxy-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)-2,2,2-trifluoroacetimidic acid
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Boiling point
- 709.9 · 709.9±70.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 3.01 · 3.01±0.20(Predicted)
- InChIKey
- XMEBCSNOBVAIDQ-YGXZPTLUNA-N
- SMILES
- O([C@@H]1[C@@H]([C@@H](COC(C2C=CC=CC=2)=O)O[C@H]1N1C=NC(N)=NC1=O)OC(C1C=CC=CC=1)=O)C(C1C=CC=CC=1)=O |&1:1,2,3,15,r|
- FDA UNII
- 8 NK5JU5K · KY8NK5JU5K
Chemistry & industry
Applications
Uses2'',3'',5''-Tri-O-Benzoyl-5-Azacytidine is an impurity of Azacytidine (A796000) a a demethylating agent by inhibiting DNA methyltransferase.
Suppliers26 total
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Guangzhou Tosun Pharmaceutical Limited+86-18124244216 +86-18124244216 · [email protected]
攀纳燊（河南）医药科学技术有限公司0371-65325800 13700860222 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
成都抚星辰医药科技有限公司18782236258; 18782236258 · [email protected]
Related reactions
2 records
Compound notes
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