methyl 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetate

• ChemBase编号: 115374
• 分子式: C10H12N4O4S
• 平均质量: 284.29168
• 单一同位素质量: 284.05792588
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H12N4O4S/c1-13-7-6(8(16)14(2)10(13)17)11-9(12-7)19-4-5(15)18-3/h4H2,1-3H3,(H,11,12)
• InChIKey: IPKBUECCHPXQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetate
• IUPAC传统名: methyl 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetate
• 别名: methyl [(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio]acetate

登记号

• MDL号: MFCD02594852
• PubChem SID: 162100059
• PubChem CID: 855552

理论计算性质

• Acid pKa: 6.083332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23135914
• LogD (pH = 7.4): -0.93236804
• Log P: -0.14431104
• 摩尔折射率: 68.168 cm^3
• 极化性: 25.560112 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.27094

产品相关信息

• 纯度: 95+%