2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethane-1-sulfonyl fluoride

• ChemBase编号: 252051
• 分子式: C9H11FN4O4S
• 平均质量: 290.2714432
• 单一同位素质量: 290.04850407
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCS(=O)(=O)F
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(cn2)CCS(=O)(=O)F
• InChI: InChI=1S/C9H11FN4O4S/c1-12-7-6(8(15)13(2)9(12)16)14(5-11-7)3-4-19(10,17)18/h5H,3-4H2,1-2H3
• InChIKey: AVLREITXGMHJPE-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)ethane-1-sulfonyl fluoride
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanesulfonyl fluoride
• 别名: 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethanesulfonyl fluoride

登记号

• MDL号: MFCD07850239
• PubChem SID: 164307961
• PubChem CID: 16227083

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0475479
• LogD (pH = 7.4): -1.0475478
• Log P: -1.0475478
• 摩尔折射率: 63.4542 cm^3
• 极化性: 23.981987 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.239

产品相关信息

• 纯度: 95%