1-[2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)ethyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 181438
• 分子式: C16H18N8O4
• 平均质量: 386.36532
• 单一同位素质量: 386.1451011
• SMILES: c12c(c(=O)n(c(=O)n1C)CCn1c(=O)n(c3c(c1=O)n(cn3)C)C)n(cn2)C
• Canonical SMILES: O=c1n(CCn2c(=O)c3n(C)cnc3n(c2=O)C)c(=O)c2c(n1C)ncn2C
• InChI: InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
• InChIKey: DHOOHIKQTUGDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)ethyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione

登记号

• PubChem SID: 164237348
• PubChem CID: 1274111

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2628164
• LogD (pH = 7.4): -1.2628161
• Log P: -1.2628161
• 摩尔折射率: 97.6934 cm^3
• 极化性: 35.036854 Å^3
• 极化表面积: 116.88 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

• 分类: Rare Derivatives of Natural Compounds