4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid

• ChemBase编号: 103944
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: CCCn1c(=O)n(CCC)c2c([nH]c(n2)c2ccc(cc2)S(=O)(=O)O)c1=O
• Canonical SMILES: CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
• InChIKey: IWALGNIFYOBRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid
• IUPAC传统名: 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
• 别名: 1,3-Dipropyl-8-(p-sulfophenyl)xanthine; 4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-benzenesulfonic acid; 1,3-DIPROPYL-8-p-SULFOPHENYLXANTHINE

登记号

• CAS号: 89073-57-4
• MDL号: MFCD00055080
• PubChem SID: 162090892; 24277726
• PubChem CID: 1330

理论计算性质

• Acid pKa: -2.420283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19045864
• LogD (pH = 7.4): -0.55476516
• Log P: 0.16641924
• 摩尔折射率: 109.2038 cm^3
• 极化性: 38.294147 Å^3
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble5 mg/mL, clear
• 外观: white powder
• 熔点: > 300°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... ADORA1(134), ADORA2B(136), ADORA3(140)rat ... Adora1(29290), Adora2a(25369), Adora3(25370)

详细说明

Sigma Aldrich - A022

Biochem/physiol Actions
Water soluble adenosine receptor antagonist with slight selectivity for A1 receptors.