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}acetamide

• ChemBase编号: 288950
• 分子式: C38H47N3O8Si
• 平均质量: 701.88058
• 单一同位素质量: 701.31324201
• SMILES: CC(=O)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
• 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)C
• InChI: InChI=1S/C38H47N3O8Si/c1-25(42)39-32-22-23-41(36(44)40-32)35-34(49-50(7,8)37(2,3)4)33(43)31(48-35)24-47-38(26-12-10-9-11-13-26,27-14-18-29(45-5)19-15-27)28-16-20-30(46-6)21-17-28/h9-23,31,33-35,43H,24H2,1-8H3,(H,39,40,42,44)/t31-,33-,34-,35-/m1/s1
• InChIKey: ZFRWPAYPCFTQHK-HYGOWAQNSA-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}acetamide
• 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}acetamide
• 别名: 5-O-DMT-2-O-TBDMS-N-Ac-cytidine

登记号

• CAS号: 121058-85-3
• PubChem SID: 180674481
• PubChem CID: 11136250

理论计算性质

• Acid pKa: 12.815666
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 5.8525
• LogD (pH = 7.4): 5.8524985
• Log P: 5.8525
• 摩尔折射率: 186.5645 cm^3
• 极化性: 74.77614 Å^3
• 极化表面积: 128.15 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

• 纯度: 95+%