8-amino-1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 312176
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c12c(n(c(n1)N)CC(=C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(=C)Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H15N5O2/c1-6(2)5-16-7-8(13-10(16)12)14(3)11(18)15(4)9(7)17/h1,5H2,2-4H3,(H2,12,13)
• InChIKey: XUWSBIFYKTUTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-amino-1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-amino-1,3-dimethyl-7-(2-methylprop-2-en-1-yl)purine-2,6-dione
• 别名: 8-amino-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione

登记号

• CAS号: 902047-64-7
• MDL号: MFCD01956069

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28426865
• LogD (pH = 7.4): 0.2842893
• Log P: 0.28428957
• 摩尔折射率: 67.4496 cm^3
• 极化性: 24.322748 Å^3
• 极化表面积: 84.46 Å^2