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

• ChemBase编号: 288953
• 分子式: C36H44N2O8Si
• 平均质量: 660.82866
• 单一同位素质量: 660.28669291
• SMILES: O=c1[nH]c(=O)ccn1[C@@H]1O[C@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)[C@@H](O)[C@H]1O[Si](C)(C(C)(C)C)C
• 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(=O)[nH]c1=O
• InChI: InChI=1S/C36H44N2O8Si/c1-35(2,3)47(6,7)46-32-31(40)29(45-33(32)38-22-21-30(39)37-34(38)41)23-44-36(24-11-9-8-10-12-24,25-13-17-27(42-4)18-14-25)26-15-19-28(43-5)20-16-26/h8-22,29,31-33,40H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,33-/m1/s1
• InChIKey: KVHQIELPHWJPSY-WXQJYUTRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: 5'-O-DMT-2'-TBDMS-Uridine

登记号

• CAS号: 81246-80-2
• PubChem SID: 180674484
• PubChem CID: 11017778

理论计算性质

• Acid pKa: 9.701199
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 5.881773
• LogD (pH = 7.4): 5.8796506
• Log P: 5.8818
• 摩尔折射率: 175.1415 cm^3
• 极化性: 70.36424 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%