3-(6-amino-9H-purin-9-yl)propanoic acid

• ChemBase编号: 160458
• 分子式: C8H9N5O2
• 平均质量: 207.18936
• 单一同位素质量: 207.07562455
• SMILES: n1cnc2c(c1N)ncn2CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c1ncnc2N
• InChI: InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)
• InChIKey: QXAYJKFBMWMARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-amino-9H-purin-9-yl)propanoic acid
• IUPAC传统名: 3-(6-aminopurin-9-yl)propanoic acid
• 别名: 3-(6-Amino-9H-purin-9-yl)propionic Acid; 3-(6-Aminopurin-9-yl)propionic Acid; 9-(2-Carboxyethyl)adenine; NSC 159708; NSC 81016; 6-Amino-9H-purine-9-propanoic Acid

登记号

• CAS号: 4244-47-7
• PubChem SID: 162254593
• PubChem CID: 255450

理论计算性质

• Acid pKa: 3.8090107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3665779
• LogD (pH = 7.4): -3.815943
• Log P: -2.0493517
• 摩尔折射率: 52.28 cm^3
• 极化性: 19.468607 Å^3
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A628895

An analogue of Eritadenine (E600100) with hypocholesterolemic activity

参考文献

• Tensho, A. et al.: Yakug. Zas., 94, 708 (1974)