(2R,4S,5R)-2-[4-amino-2-oxo-1,2-dihydro(1,3,5-15N3)-1,3,5-triazin-1-yl]-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate

• ChemBase ID: 178945
• Molecular Formular: C29H21Cl3N4O8
• Molecular Mass: 663.83167559
• Monoisotopic Mass: 662.03063626
• SMILES: [C@H]1(C([C@@H](O[C@@H]1COC(=O)c1ccc(cc1)Cl)[15n]1c(=O)[15n]c([15n]c1)[15NH2])OC(=O)c1ccc(cc1)Cl)OC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)O[C@H]1[C@@H](COC(=O)c2ccc(cc2)Cl)O[C@H](C1OC(=O)c1ccc(cc1)Cl)[15n]1c[15n]c([15n]c1=O)[15NH2]
• InChI: InChI=1S/C29H21Cl3N4O8/c30-18-7-1-15(2-8-18)25(37)41-13-21-22(43-26(38)16-3-9-19(31)10-4-16)23(44-27(39)17-5-11-20(32)12-6-17)24(42-21)36-14-34-28(33)35-29(36)40/h1-12,14,21-24H,13H2,(H2,33,35,40)/t21-,22+,23?,24-/m1/s1/i33+1,34+1,35+1,36+1
• InChIKey: PDEGTVKZIHQCML-AGEOHMCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5R)-2-[4-amino-2-oxo-1,2-dihydro(1,3,5-^1^5N₃)-1,3,5-triazin-1-yl]-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
• IUPAC Traditional name: (2R,4S,5R)-2-[4-amino-2-oxo(1,3,5-^1^5N₃)-1,3,5-triazin-1-yl]-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
• Synonyms: 2',3',5'-Tri-O-(4-chlorobenzoyl) 5-Azacytidine-15N4

Database IDs

• PubChem SID: 164234855
• PubChem CID: 71752701

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 6.2327003
• LogD (pH = 7.4): 6.232701
• Log P: 6.232701
• Molar Refractivity: 156.0736 cm^3
• Polarizability: 60.9291 Å^3
• Polar Surface Area: 159.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid