(2S,5S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-{6-[(diphenylcarbamoyl)oxy]-2-(2-methylpropanamido)-9H-purin-9-yl}oxolan-3-yl benzoate

• ChemBase编号: 182514
• 分子式: C55H50N6O9
• 平均质量: 939.0203
• 单一同位素质量: 938.36392721
• SMILES: n1(c2c(c(nc(n2)NC(=O)C(C)C)OC(=O)N(c2ccccc2)c2ccccc2)nc1)[C@H]1O[C@H](C(C1)OC(=O)c1ccccc1)COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@@H](CC1OC(=O)c1ccccc1)n1cnc2c1nc(NC(=O)C(C)C)nc2OC(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H50N6O9/c1-36(2)50(62)58-53-57-49-48(51(59-53)70-54(64)61(41-21-13-7-14-22-41)42-23-15-8-16-24-42)56-35-60(49)47-33-45(69-52(63)37-17-9-5-10-18-37)46(68-47)34-67-55(38-19-11-6-12-20-38,39-25-29-43(65-3)30-26-39)40-27-31-44(66-4)32-28-40/h5-32,35-36,45-47H,33-34H2,1-4H3,(H,57,58,59,62)/t45?,46-,47-/m0/s1
• InChIKey: XRTDKHUDRQAOMU-ZWEGDWOZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-{6-[(diphenylcarbamoyl)oxy]-2-(2-methylpropanamido)-9H-purin-9-yl}oxolan-3-yl benzoate
• IUPAC传统名: (2S,5S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-{6-[(diphenylcarbamoyl)oxy]-2-(2-methylpropanamido)purin-9-yl}oxolan-3-yl benzoate

登记号

• PubChem SID: 164238424
• PubChem CID: 16395470

理论计算性质

• Acid pKa: 11.928279
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 11.815641
• LogD (pH = 7.4): 11.81563
• Log P: 11.815642
• 摩尔折射率: 262.7024 cm^3
• 极化性: 101.34197 Å^3
• 极化表面积: 165.46 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds