2-amino-8-bromo-9-[(2R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 162815
• 分子式: C22H40BrN5O4Si2
• 平均质量: 574.6591
• 单一同位素质量: 573.18021985
• SMILES: C1C([C@H](O[C@H]1n1c2c(nc1Br)c(=O)[nH]c(n2)N)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n([C@H]1CC([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)c(n2)Br
• InChI: InChI=1S/C22H40BrN5O4Si2/c1-21(2,3)33(7,8)30-12-14-13(32-34(9,10)22(4,5)6)11-15(31-14)28-17-16(25-19(28)23)18(29)27-20(24)26-17/h13-15H,11-12H2,1-10H3,(H3,24,26,27,29)/t13?,14-,15-/m1/s1
• InChIKey: HKBBGSKYLFVAEC-JVIGXAJISA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-bromo-9-[(2R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-8-bromo-9-[(2R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-1H-purin-6-one
• 别名: 8-Bromo-3’,5’-Di-O-tert-butyldimethylsilyl-2'-deoxy-guanosine; 8-Bromo-3’,5’-Di-O-tert-butyldimethylsilyl-2'-deoxyguanosine; 8-Bromo-3',5'-Di-O-tert-butyldimethylsilyl-2'-deoxyguanosine

登记号

• PubChem SID: 162256950
• PubChem CID: 71314235

理论计算性质

• Acid pKa: 10.1169615
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.7059803
• LogD (pH = 7.4): 4.705228
• Log P: 4.706
• 摩尔折射率: 130.4314 cm^3
• 极化性: 54.48536 Å^3
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide

安全信息

• 保存条件: Refrigerator