1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 257136
• 分子式: C7H8N4O2S
• 平均质量: 212.22902
• 单一同位素质量: 212.03679652
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)S
• Canonical SMILES: Sc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H8N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3,(H2,8,9,14)
• InChIKey: NBQIXPZKEFZVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-dimethyl-8-sulfanyl-7H-purine-2,6-dione
• 别名: 8-mercapto-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD00160116
• PubChem SID: 164313046
• PubChem CID: 736380

理论计算性质

• Acid pKa: 6.3364086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.045100592
• LogD (pH = 7.4): -1.1634166
• Log P: 0.008135527
• 摩尔折射率: 52.4176 cm^3
• 极化性: 19.189821 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 328 - 330°C
• 疏水性(logP): 0.802

产品相关信息

• 纯度: 95%