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

• ChemBase编号: 178944
• 分子式: C29H21Cl3N4O8
• 平均质量: 659.85804
• 单一同位素质量: 658.04249669
• SMILES: [C@H]1(C([C@@H](O[C@@H]1COC(=O)c1ccc(cc1)Cl)n1c(=O)nc(nc1)N)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)n1cnc(nc1=O)N
• 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
• InChIKey: PDEGTVKZIHQCML-MBDJBHLASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R)-2-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
• IUPAC传统名: (2R,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
• 别名: 2',3',5'-Tri-O-(4-chlorobenzoyl) 5-Azacytidine

登记号

• PubChem SID: 164234854
• PubChem CID: 57370022

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 6.2327003
• LogD (pH = 7.4): 6.232701
• Log P: 6.232701
• 摩尔折射率: 156.0736 cm^3
• 极化性: 60.9291 Å^3
• 极化表面积: 159.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid