8-(3-hydroxyphenyl)-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 225458
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c12n(c3c(n1)n(c(=O)[nH]c3=O)C)c(c(n2c1cc(O)ccc1)C)C
• Canonical SMILES: Oc1cccc(c1)n1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C
• InChI: InChI=1S/C16H15N5O3/c1-8-9(2)21-12-13(19(3)16(24)18-14(12)23)17-15(21)20(8)10-5-4-6-11(22)7-10/h4-7,22H,1-3H3,(H,18,23,24)
• InChIKey: VXDSVSRXMRSPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxyphenyl)-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 8-(3-hydroxyphenyl)-1,6,7-trimethyl-3H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164281368
• PubChem CID: 18269192

理论计算性质

• Acid pKa: 9.062727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42147863
• LogD (pH = 7.4): 0.41230562
• Log P: 0.4216
• 摩尔折射率: 109.5577 cm^3
• 极化性: 32.440243 Å^3
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 1
• 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