2-amino-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-({3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-yl}amino)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 167000
• 分子式: C33H50N10O4Si2
• 平均质量: 706.9857
• 单一同位素质量: 706.35550319
• SMILES: [nH]1c(nc2c(c1=O)nc(n2[C@H]1C[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)Nc1nc2c3c(ccc2n1C)ncc(n3)C)N
• Canonical SMILES: Cc1cnc2c(n1)c1nc(n(c1cc2)C)Nc1nc2c(n1[C@H]1C[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)nc([nH]c2=O)N
• InChI: InChI=1S/C33H50N10O4Si2/c1-18-16-35-19-13-14-20-25(24(19)36-18)37-30(42(20)8)41-31-38-26-27(39-29(34)40-28(26)44)43(31)23-15-21(47-49(11,12)33(5,6)7)22(46-23)17-45-48(9,10)32(2,3)4/h13-14,16,21-23H,15,17H2,1-12H3,(H,37,38,41)(H3,34,39,40,44)/t21-,22+,23+/m0/s1
• InChIKey: JWWXEOUHIKUITH-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-({3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-yl}amino)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-9-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-8-({3,8-dimethylimidazo[4,5-f]quinoxalin-2-yl}amino)-1H-purin-6-one
• 别名: N2-(Deoxyguanosin-8-yl)-2-amino-3,8-dimethylimidazo[4,5-f]quinoxaline; 3',5'-Di-O-tert-butyldimethylsilyl-2'-deoxy-8-[(3-methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-yl)amino]guanosine

登记号

• PubChem SID: 162261133
• PubChem CID: 71315949

理论计算性质

• Acid pKa: 10.157492
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 5.1690326
• LogD (pH = 7.4): 5.1689878
• Log P: 5.1697
• 摩尔折射率: 180.0305 cm^3
• 极化性: 75.785126 Å^3
• 极化表面积: 168.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide
• 外观: Yellow Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D429410

dG-C8-MeIQx (D239615) derivative. MeIQx-DNA adducts exist in human tissues and this adduct formation may be involved in human cancer development.

参考文献

• Ohshima, H., et al.: Mutat. Res., 305, 253 (1994)
• Pais, P., et al.: J. Agric. Food Chem., 47, 1098 (1994)
• Lakshmi, V., et al.: Chem. Res. Toxicol., 18, 1038 (1994)