3-butyl-8-(hydroxymethyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 232277
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CO)CCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CCC)CO
• InChI: InChI=1S/C13H20N4O3/c1-3-5-7-17-11-10(12(19)15-13(17)20)16(6-4-2)9(8-18)14-11/h18H,3-8H2,1-2H3,(H,15,19,20)
• InChIKey: IYFNZUXNWPIACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-8-(hydroxymethyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3-butyl-8-(hydroxymethyl)-7-propyl-1H-purine-2,6-dione
• 别名: 3-Butyl-8-hydroxymethyl-7-propyl-3,7-dihydro-purine-2,6-dione

登记号

• MDL号: MFCD04621461
• PubChem SID: 164288187
• PubChem CID: 3869400

理论计算性质

• 极化性: 27.655739 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.244757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7396471
• LogD (pH = 7.4): 0.73363006
• Log P: 0.7397244
• 摩尔折射率: 74.2236 cm^3

分子性质

理化性质

• 熔点: 134 - 136°C
• 疏水性(logP): 0.935

产品相关信息

• 纯度: 95%