1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](7,8-13C2,2-2H)-1H,4H,5H-imidazo[2,1-b]purin-4-one

• ChemBase编号: 168207
• 分子式: C12H13N5O4
• 平均质量: 293.24802968
• 单一同位素质量: 293.1034636
• SMILES: n1([C@H]2C[C@H]([C@H](O2)CO)O)cnc2c1n1c([nH]c2=O)n[13cH][13cH]1
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1cnc2c1n1[13cH][13cH]nc1[nH]c2=O
• InChI: InChI=1S/C12H13N5O4/c18-4-7-6(19)3-8(21-7)17-5-14-9-10(20)15-12-13-1-2-16(12)11(9)17/h1-2,5-8,18-19H,3-4H2,(H,13,15,20)/t6-,7-,8-/m1/s1/i1+1,2+1
• InChIKey: DUHWHZGZQYBCAZ-XNTGKRBTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](7,8-^1^3C₂,2-^2H)-1H,4H,5H-imidazo[2,1-b]purin-4-one
• IUPAC传统名: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](7,8-^1^3C₂,2-^2H)-5H-imidazo[2,1-b]purin-4-one
• 别名: 1-(2-Deoxy-β-D-erythro-pentofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one-13C2,d; N2,3-Etheno-2'-deoxy Guanosine-13C2,D, Major

登记号

• PubChem SID: 162262339
• PubChem CID: 71316442

理论计算性质

• Acid pKa: 9.82159
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6340802
• LogD (pH = 7.4): -1.6356035
• Log P: -1.634
• 摩尔折射率: 79.8769 cm^3
• 极化性: 26.479744 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: >265°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E678003

A labelled etheno-substituted purine nucleoside derivative with fluorescent and biochemical properties. Etheno-DNA adducts are promutagenic lesions present in normal animal and human tissues that are believed to be important in the etiol. of cancer relate

参考文献

• Schlatter, J., et al.: Food Chem. Toxicol., 28, 205 (1990)
• Chen, H., et al.: Chem. Res. Toxicol., 12, 1119 (1990)
• Nair, J., et al.: Mutat. Res., 424, 59 (1990)