2-amino-7-[2-hydroxy(2H4)ethyl]-6,7-dihydro-1H-purin-6-one

• ChemBase编号: 170572
• 分子式: C7H9N5O2
• 平均质量: 195.17866
• 单一同位素质量: 195.07562455
• SMILES: [nH]1c(nc2c(c1=O)n(cn2)CCO)N
• Canonical SMILES: OCCn1cnc2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C7H9N5O2/c8-7-10-5-4(6(14)11-7)12(1-2-13)3-9-5/h3,13H,1-2H2,(H3,8,10,11,14)
• InChIKey: OCAWYYAMQRJCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-hydroxy(^2H₄)ethyl]-6,7-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-7-[2-hydroxy(^2H₄)ethyl]-1H-purin-6-one
• 别名: 2-Amino-1,7-dihydro-7-(2-hydroxyethyl-d4)-6H-purin-6-one; 7-(2-Hydroxyethyl-d4)guanine; 7-(β-Hydroxyethyl-d4)guanine; NSC 637506-d4; N7-(2-Hydroxyethyl)guanine-d4

登记号

• PubChem SID: 164226482
• PubChem CID: 54142482

理论计算性质

• Acid pKa: 10.718137
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5735129
• LogD (pH = 7.4): -1.5735601
• Log P: -1.5733757
• 摩尔折射率: 50.5235 cm^3
• 极化性: 17.41954 Å^3
• 极化表面积: 105.53 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: Pale Yellow Solid
• 熔点: >300°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H942202

A labelled ethylene oxide-DNA adduct. Ethylene oxide (EtO) is classified as a known human carcinogen. The formation of EtO-DNA adducts is considered as an important early event in the EtO carcinogenic process.

参考文献

• Walker, V., et al.: Cancer Res., 52, 4320 (1992)
• Wu, K., et al.: Chem. Res. Toxicol., 12, 722 (1992)
• van Sittert, N., et al.: Mutat. Res., 447, 27 (1992)