[5-(4-Amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Basic information
- CAS
28998-36-9- Standard SMILES
Nc1ncn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1- InChIKey
XMEBCSNOBVAIDQ-UHFFFAOYSA-N- Molecular formula
- C29H24N4O8
- Average molar mass
- 556.5 g/mol
- Monoisotopic mass
- 556.15941374
Names & identifiers
- Preferred name
- [5-(4-Amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
- IUPAC
- [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
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoateNSC29193128998-36-9SCHEMBL20078065DTXSID303151195-Azacytidine,3',5'-tribenzoateDA-59795s-Triazin-2(1H)-one, 2',3',5'-tribenzoate4-Amino-1-(2,3,5-tri-O-benzoylpentofuranosyl)-1,3,5-triazin-2(1H)-one1,3,5-Triazin-2(1H)-one,4-amino-1-(2,3,5-tri-O-benzoyl-b-D-ribofuranosyl)-1,5-Triazin-2(1H)-one, 4-amino-1-(2,3,5-tri-O-benzoyl-.beta.-D-ribofuranosyl)-Azacitidine Impurity 39
Show more names
azacytidine impurity 29 or 26 or 165-Aza-2’,3’,5’-tri-O-benzoylcytidine2',3',5'-Tri-O-benzoyl-5-azacytidine1,3,5-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)-one(2R,3R,4R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1(2H)-yl)-5-((benzoyloxy)methyl)tetrahydrofuran-3,4-diyl dibenzoateN-(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
Database identifiers
- CAS
28998-36-9- PubChem CID
- 324937
- DTXSID
DTXSID30315119
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.
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