1-(2,3-dihydroxypropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 179779
• 分子式: C10H14N4O4
• 平均质量: 254.24256
• 单一同位素质量: 254.10150495
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CC(O)CO
• Canonical SMILES: OCC(Cn1c(=O)c2n(C)cnc2n(c1=O)C)O
• InChI: InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3
• InChIKey: RRBSZTYIWIHPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydroxypropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-(2,3-dihydroxypropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• 别名: Dihydroxypropyltheobromine

登记号

• CAS号: 13460-96-3
• PubChem SID: 164235689
• PubChem CID: 101172

理论计算性质

• Acid pKa: 13.964512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8660827
• LogD (pH = 7.4): -1.8660827
• Log P: -1.8660825
• 摩尔折射率: 62.086 cm^3
• 极化性: 22.887453 Å^3
• 极化表面积: 98.9 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

• 应用领域: Cardiant