7-[(3aR,4R,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase编号: 164215
• 分子式: C20H31ClN4O4Si
• 平均质量: 455.02304
• 单一同位素质量: 454.1803097
• SMILES: n1c(nc2c(c1Cl)ccn2[C@H]1[C@H]2[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(C)C)OC(O2)(C)C)N
• Canonical SMILES: Nc1nc(Cl)c2c(n1)n(cc2)[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C20H31ClN4O4Si/c1-19(2,3)30(6,7)26-10-12-13-14(29-20(4,5)28-13)17(27-12)25-9-8-11-15(21)23-18(22)24-16(11)25/h8-9,12-14,17H,10H2,1-7H3,(H2,22,23,24)/t12-,13-,14-,17-/m1/s1
• InChIKey: WXKYMEIKPSQDLH-VMUDFCTBSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3aR,4R,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC传统名: 7-[(3aR,4R,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
• 别名: 2-Amino-4-chloro-7-(2,3-O-isopropylidene-5-O-tert-butyldimethylsily-β-D-ribofuranosyl)pyrrolo[2,3,-d]pyrimidine; 4-Chloro-7-[5-O-[(1,1-dimethylethyl)dimethylsilyl]-2,3-O-(1-methylethylidene)-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

登记号

• CAS号: 115479-40-8
• PubChem SID: 162258350
• PubChem CID: 13915751

理论计算性质

• Acid pKa: 16.470991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.298209
• LogD (pH = 7.4): 4.2986937
• Log P: 4.2987
• 摩尔折射率: 112.9253 cm^3
• 极化性: 46.25975 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Foamy Solid