3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

• ChemBase编号: 119975
• 分子式: C9H10N4O4
• 平均质量: 238.2001
• 单一同位素质量: 238.07020482
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H10N4O4/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17)
• InChIKey: YHGZELDCUZIIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid
• IUPAC传统名: 3-(3-methyl-2,6-dioxo-1,7-dihydropurin-8-yl)propanoic acid
• 别名: 3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

登记号

• MDL号: MFCD12913094
• PubChem SID: 162108048
• PubChem CID: 43840225

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.5436878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9987965
• LogD (pH = 7.4): -4.634222
• Log P: -1.0450703
• 摩尔折射率: 55.3718 cm^3
• 极化性: 20.458807 Å^3
• 极化表面积: 115.39 Å^2

分子性质

理化性质

• 熔点: 322 - 324°C
• 疏水性(logP): -1.131

产品相关信息

• 纯度: 95%