9-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-2-chloro-9H-purin-6-amine

• ChemBase编号: 164719
• 分子式: C28H54ClN5O4Si3
• 平均质量: 644.46896
• 单一同位素质量: 643.31721251
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)Cl)N)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: Clc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C28H54ClN5O4Si3/c1-26(2,3)39(10,11)35-16-18-20(37-40(12,13)27(4,5)6)21(38-41(14,15)28(7,8)9)24(36-18)34-17-31-19-22(30)32-25(29)33-23(19)34/h17-18,20-21,24H,16H2,1-15H3,(H2,30,32,33)/t18-,20-,21-,24-/m1/s1
• InChIKey: RKPWDVVMCBUEMP-UMCMBGNQSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-2-chloro-9H-purin-6-amine
• IUPAC传统名: 9-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-2-chloropurin-6-amine
• 别名: 2-Chloro-2',3',5'-tris-O-[(1,1-dimethylethyl)dimethylsilyl]-adenosine

登记号

• CAS号: 195727-26-5
• PubChem SID: 162258854
• PubChem CID: 10746748

理论计算性质

• Acid pKa: 18.082539
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 7.1431937
• LogD (pH = 7.4): 7.1432
• Log P: 7.1432
• 摩尔折射率: 158.2385 cm^3
• 极化性: 68.56775 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Methoxide; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C427900

A protected A1-adenosine receptor agonist. Induces apoptosis.

参考文献

• Evans, et al.: Neurosci. Lett., 83, 287 (1987)
• Szondy, Z.: Biochem. J., 304, 877 (1994)