N-{1-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide

• ChemBase编号: 288954
• 分子式: C43H49N3O8Si
• 平均质量: 763.94996
• 单一同位素质量: 763.32889208
• SMILES: O=C(Nc1ccn([C@@H]2O[C@H](COC(c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccccc3)[C@@H](O)[C@H]2O[Si](C)(C(C)(C)C)C)c(=O)n1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[Si](C(C)(C)C)(C)C)n1ccc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H49N3O8Si/c1-42(2,3)55(6,7)54-38-37(47)35(53-40(38)46-27-26-36(45-41(46)49)44-39(48)29-14-10-8-11-15-29)28-52-43(30-16-12-9-13-17-30,31-18-22-33(50-4)23-19-31)32-20-24-34(51-5)25-21-32/h8-27,35,37-38,40,47H,28H2,1-7H3,(H,44,45,48,49)/t35-,37-,38-,40-/m1/s1
• InChIKey: AOXWVTIMEGOVNF-PKGPUZNISA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC传统名: N-{1-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl}benzamide
• 别名: 5'-O-DMT-2'-O-TBDMS-N-Bz-Cytidine

登记号

• CAS号: 81256-87-3
• PubChem SID: 180674485
• PubChem CID: 11029064

理论计算性质

• Acid pKa: 12.687606
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 7.5829
• LogD (pH = 7.4): 7.5828977
• Log P: 7.5829
• 摩尔折射率: 207.235 cm^3
• 极化性: 82.29758 Å^3
• 极化表面积: 128.15 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%