2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 242706
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C16H18N4O5S/c1-11-4-6-12(7-5-11)26(23,24)25-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3
• InChIKey: HZMGDVXJMWMSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methylbenzenesulfonate
• 别名: 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl 4-methylbenzenesulfonate

登记号

• MDL号: MFCD06372776
• PubChem SID: 164298616
• PubChem CID: 4961673

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.328364
• LogD (pH = 7.4): 1.3283641
• Log P: 1.3283641
• 摩尔折射率: 94.0662 cm^3
• 极化性: 35.997105 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.262

产品相关信息

• 纯度: 95%