7-(2-hydroxypropyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 183930
• 分子式: C9H12N4O3
• 平均质量: 224.21658
• 单一同位素质量: 224.09094026
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(cn2)CC(O)C
• Canonical SMILES: CC(Cn1cnc2c1c(=O)[nH]c(=O)n2C)O
• InChI: InChI=1S/C9H12N4O3/c1-5(14)3-13-4-10-7-6(13)8(15)11-9(16)12(7)2/h4-5,14H,3H2,1-2H3,(H,11,15,16)
• InChIKey: DUPRHONHXHRYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxypropyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-(2-hydroxypropyl)-3-methyl-1H-purine-2,6-dione

登记号

• PubChem SID: 164239840
• PubChem CID: 3715264

理论计算性质

• Acid pKa: 9.272399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0429213
• LogD (pH = 7.4): -1.0485697
• Log P: -1.0428486
• 摩尔折射率: 55.6456 cm^3
• 极化性: 20.376945 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds