5-{[(tert-butyldimethylsilyl)oxy](2H2)methyl}-1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 170792
• 分子式: C28H56N2O6Si3
• 平均质量: 601.01054
• 单一同位素质量: 600.34461712
• SMILES: [C@@H]1(C[C@@H](O[C@@H]1CO[Si](C(C)(C)C)(C)C)n1c(=O)[nH]c(=O)c(c1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1CO[Si](C(C)(C)C)(C)C)[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/C28H56N2O6Si3/c1-26(2,3)37(10,11)33-18-20-17-30(25(32)29-24(20)31)23-16-21(36-39(14,15)28(7,8)9)22(35-23)19-34-38(12,13)27(4,5)6/h17,21-23H,16,18-19H2,1-15H3,(H,29,31,32)/t21-,22+,23+/m0/s1
• InChIKey: VWNYSLBEKMNLIZ-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(tert-butyldimethylsilyl)oxy](^2H₂)methyl}-1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(tert-butyldimethylsilyl)oxy](^2H₂)methyl}-1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: 3',5'-Bis-O-[(1,1-dimethylethyl)dimethylsilyl]-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-thymidine-d2; 4-(Hydroxymethyl)-2'-thymidine-d2 Tri(tert-butyldimethylsilyl) Triether

登记号

• PubChem SID: 164226702
• PubChem CID: 71749133

理论计算性质

• Acid pKa: 9.592024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.289665
• LogD (pH = 7.4): 6.286938
• Log P: 6.2897
• 摩尔折射率: 146.731 cm^3
• 极化性: 64.620834 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Formamide; Ethanol; Ethyl Acetate
• 外观: Colorless Foam

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H946637

Used in the preparation of 5-modified-2'-dU and 2'-dC as mutagenic anti HIV-1 proliferation agents.

参考文献

• El Safadi, Y. et al.; J. Med. Chem. 53, 1534 (2010)