2-fluoro-9H-purin-6-amine

• ChemBase编号: 11930
• 分子式: C5H4FN5
• 平均质量: 153.1171632
• 单一同位素质量: 153.04507337
• SMILES: [nH]1cnc2c(N)nc(nc12)F
• Canonical SMILES: Fc1nc(N)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
• InChIKey: WKMPTBDYDNUJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-9H-purin-6-amine; 2-fluoro-7H-purin-6-amine
• IUPAC传统名: 2-fluoro-9H-purin-6-amine; 2-fluoro-7H-purin-6-amine
• 别名: 2-Fluoroadenine; 2-Fluoro-9H-purin-6-amine; 2-Fluoro-1H-purin-6-amine; 2-Fluoro-adenine; 2-Fluoro-6-aminopurine; NSC 27364; 2-Fluoroadenine; 2-Fluoro-9H-purin-6-amine

登记号

• CAS号: 700-49-2
• MDL号: MFCD01940409
• PubChem SID: 160975237
• PubChem CID: 12790

理论计算性质

• Acid pKa: 10.238186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.047381554
• LogD (pH = 7.4): 0.04692387
• Log P: 0.04749087
• 摩尔折射率: 39.0831 cm^3
• 极化性: 13.143177 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol (sparingly)
• 外观: Pale Yellow Solid
• 熔点: >300°C; >350°C (dec.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA收录: false

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - F587200

A purine nucleoside phosphorylase gene therapy for human malignancy.

参考文献

• Gay, et al.: J. Bacteriol., 158, 820 (1984)
• Wu., et al.: J. Biol. Chem., 263, 14621 (1984)
• Bagshawe, et al.: J. Cancer, 60, 275 (1984)
• Balzarini, et al.: J. Biol. Chem., 268, 6332 (1993)