1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 162418
• 分子式: C22H42N2O5Si2
• 平均质量: 470.75028
• 单一同位素质量: 470.26322552
• SMILES: [C@@H]1(O[Si](C(C)(C)C)(C)C)[C@@H](CO[Si](C(C)(C)C)(C)C)O[C@@H](n2cc(c(=O)[nH]c2=O)C)C1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]1C[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C22H42N2O5Si2/c1-15-13-24(20(26)23-19(15)25)18-12-16(29-31(10,11)22(5,6)7)17(28-18)14-27-30(8,9)21(2,3)4/h13,16-18H,12,14H2,1-11H3,(H,23,25,26)/t16-,17+,18+/m0/s1
• InChIKey: DDLOCFSZSYGOPG-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-(^2H₃)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-(^2H₃)methyl-3H-pyrimidine-2,4-dione
• 别名: 3',5'-Bis-O-[(1,1-dimethylethyl)dimethylsilyl]thymidine-d3; 3',5'-Bis-O-(tert-butyldimethylsilyl)thymidine-d3

登记号

• PubChem SID: 162256553
• PubChem CID: 71314111

理论计算性质

• Acid pKa: 9.960327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.728685
• LogD (pH = 7.4): 4.727515
• Log P: 4.7287
• 摩尔折射率: 115.1082 cm^3
• 极化性: 49.950264 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B585382

An intermediate in the preparation of deuterated cytidine derivatives

参考文献

• Chamorro, C., et al.: Bioorg. Med. Chem. Lett., 11, 3085 (2001)
• Bornemann, B., et al.: Bioorg. Med. Chem., 14, 6235 (2001)
• Desbouis, D., et al.: J. Med. Chem., 51, 6689 (2001)