1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-fluorooxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 165927
• 分子式: C31H31FN2O6
• 平均质量: 546.5860432
• 单一同位素质量: 546.21661494
• SMILES: c1(ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1c(=O)[nH]c(=O)c(c1)C)F)OC
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H31FN2O6/c1-20-18-34(30(36)33-29(20)35)28-17-26(32)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H,33,35,36)/t26-,27+,28+/m0/s1
• InChIKey: DYWGIYQONVUVCS-UPRLRBBYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-fluorooxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-fluorooxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 5'-O-[Bis(4-methoxyphenyl)phenylmethyl]-3'-deoxy-3'-fluorothymidine; 3'-Deoxy-3'-fluoro-5'-O-(4,4'-dimethoxytrityl)thymidine

登记号

• CAS号: 290371-78-7
• PubChem SID: 162260060
• PubChem CID: 71315457

理论计算性质

• Acid pKa: 9.710312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.256751
• LogD (pH = 7.4): 5.254681
• Log P: 5.2567773
• 摩尔折射率: 146.4477 cm^3
• 极化性: 56.606472 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid