8-[(2-methoxyethyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 185518
• 分子式: C11H17N5O3
• 平均质量: 267.28438
• 单一同位素质量: 267.13313943
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCCOC)C
• Canonical SMILES: COCCNc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H17N5O3/c1-14-7-8(13-10(14)12-5-6-19-4)15(2)11(18)16(3)9(7)17/h5-6H2,1-4H3,(H,12,13)
• InChIKey: AHOSYWAETUYBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxyethyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(2-methoxyethyl)amino]-1,3,7-trimethylpurine-2,6-dione

登记号

• PubChem SID: 164241428
• PubChem CID: 3803481

理论计算性质

• Acid pKa: 19.120808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43559474
• LogD (pH = 7.4): -0.43559298
• Log P: -0.43559298
• 摩尔折射率: 70.5418 cm^3
• 极化性: 25.245945 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 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