1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-amine

• ChemBase编号: 160519
• 分子式: C29H56N4O4Si3
• 平均质量: 609.03584
• 单一同位素质量: 608.36093589
• SMILES: n1ccc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)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: Nc1nccc2c1ncn2[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/C29H56N4O4Si3/c1-27(2,3)38(10,11)34-18-21-23(36-39(12,13)28(4,5)6)24(37-40(14,15)29(7,8)9)26(35-21)33-19-32-22-20(33)16-17-31-25(22)30/h16-17,19,21,23-24,26H,18H2,1-15H3,(H2,30,31)/t21-,23-,24-,26-/m1/s1
• InChIKey: SOGOMPJANKBXFD-IGGXFAESSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-amine
• IUPAC传统名: 1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]imidazo[4,5-c]pyridin-4-amine
• 别名: 1-[2,3,5-Tris-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-ribofuranosyl]-1H-imidazo[4,5-c]pyridin-4-amine; 4-Amino-1-(2',3',5'-tri-O-tert-butyldimethylsilyl-β-D-ribofuranosyl)-imidazo[4,5-a]pyridine

登记号

• CAS号: 147212-86-0
• PubChem SID: 162254654
• PubChem CID: 10864986

理论计算性质

• Acid pKa: 19.869646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.651777
• LogD (pH = 7.4): 6.664041
• Log P: 6.6642
• 摩尔折射率: 153.9661 cm^3
• 极化性: 68.09015 Å^3
• 极化表面积: 93.65 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; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 121-125°C