2-(6-amino-7H-purin-7-yl)(2H4)ethan-1-ol

• ChemBase编号: 170568
• 分子式: C7H9N5O
• 平均质量: 179.17926
• 单一同位素质量: 179.08070993
• SMILES: c12c(ncnc1N)ncn2CCO
• Canonical SMILES: OCCn1cnc2c1c(N)ncn2
• InChI: InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)11-4-12(5)1-2-13/h3-4,13H,1-2H2,(H2,8,9,10)
• InChIKey: XOMKQMGJBJAMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-amino-7H-purin-7-yl)(^2H₄)ethan-1-ol
• IUPAC传统名: 2-(6-aminopurin-7-yl)(^2H₄)ethanol
• 别名: 6-Amino-7H-purine-7-ethanol-d4; N7-(2-Hydroxyethyl-d4)adenine

登记号

• PubChem SID: 164226478
• PubChem CID: 71749039

理论计算性质

• Acid pKa: 15.452698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2453763
• LogD (pH = 7.4): -1.0432124
• Log P: -1.0398961
• 摩尔折射率: 49.4085 cm^3
• 极化性: 17.683722 Å^3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942192

A labelled DNA adduct ethylene oxide hydroxyethylnitrosourea. It is also used in the preparation of acyclic nucleosides and nucleotides as antiviral agents.

参考文献

• Snoeck, R., et al.: Antimicrob. Agents Chemother., 32, 1839 (1988)
• Bronson, J., et al.: J .Med. Chem., 32, 1457 (1988)
• Balzarini, J., et al.: J. Biol. Chem., 266, 8686 (1988)