N-(9-{4-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-5-{[(4-methoxyphenyl)diphenylmethoxy]methyl}oxolan-2-yl}-9H-purin-6-yl)benzamide

• ChemBase编号: 211884
• 分子式: C43H47N5O6Si
• 平均质量: 757.94868
• 单一同位素质量: 757.32956078
• SMILES: n1(C2C(C(C(O2)COC(c2ccc(cc2)OC)(c2ccccc2)c2ccccc2)O[Si](C(C)(C)C)(C)C)O)c2c(nc1)c(NC(=O)c1ccccc1)ncn2
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)OCC1OC(C(C1O[Si](C(C)(C)C)(C)C)O)n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C43H47N5O6Si/c1-42(2,3)55(5,6)54-37-34(26-52-43(30-18-12-8-13-19-30,31-20-14-9-15-21-31)32-22-24-33(51-4)25-23-32)53-41(36(37)49)48-28-46-35-38(44-27-45-39(35)48)47-40(50)29-16-10-7-11-17-29/h7-25,27-28,34,36-37,41,49H,26H2,1-6H3,(H,44,45,47,50)
• InChIKey: ORRRQZAEMCGPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9-{4-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-5-{[(4-methoxyphenyl)diphenylmethoxy]methyl}oxolan-2-yl}-9H-purin-6-yl)benzamide
• IUPAC传统名: N-(9-{4-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-5-{[(4-methoxyphenyl)diphenylmethoxy]methyl}oxolan-2-yl}purin-6-yl)benzamide

登记号

• PubChem SID: 164267794
• PubChem CID: 3276400

理论计算性质

• Acid pKa: 8.553145
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 7.8458023
• LogD (pH = 7.4): 7.81778
• Log P: 7.8466
• 摩尔折射率: 210.1414 cm^3
• 极化性: 83.099976 Å^3
• 极化表面积: 129.85 Å^2
• 可自由旋转的化学键: 13
• 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