(2S)-1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)diazen-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 186659
• 分子式: C12H15N7O4
• 平均质量: 321.292
• 单一同位素质量: 321.118552
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)/N=N/N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1/N=N/c1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C12H15N7O4/c1-17-8-7(9(20)18(2)12(17)23)13-11(14-8)15-16-19-5-3-4-6(19)10(21)22/h6H,3-5H2,1-2H3,(H,13,14)(H,21,22)/t6-/m0/s1
• InChIKey: GSEIXUXUCLUYKD-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)diazen-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazen-1-yl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164242569
• PubChem CID: 16396633

理论计算性质

• Acid pKa: 2.8901343
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.89098
• LogD (pH = 7.4): -3.9740634
• Log P: 0.40421903
• 摩尔折射率: 80.5168 cm^3
• 极化性: 28.393227 Å^3
• 极化表面积: 134.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E & Tautomers
• 分类: Derivatives & analogs of Natural Compounds