potassium 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonate

• ChemBase编号: 154413
• 分子式: C14H13KN4O5S
• 平均质量: 388.44012
• 单一同位素质量: 388.02437222
• SMILES: CCCn1c(=O)c2c([nH]c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)O[K]
• Canonical SMILES: CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)O[K]
• InChI: InChI=1S/C14H14N4O5S.K/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23;/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23);/q;+1/p-1
• InChIKey: CJOWSBOERSTJAR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonate
• IUPAC传统名: potassium 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate
• 别名: 1-Propyl-8-(4-sulfophenyl)xanthine potassium salt hydrate; PSB 1115 potassium salt hydrate

登记号

• CAS号: 409344-71-4(anhydrous)
• MDL号: MFCD07784510
• PubChem SID: 24724569; 162248552
• PubChem CID: 16078995

理论计算性质

• Acid pKa: 7.1305194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6551838
• LogD (pH = 7.4): 2.2961879
• Log P: 2.664
• 摩尔折射率: 95.6009 cm^3
• 极化性: 35.312614 Å^3
• 极化表面积: 121.46 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

• 溶解度: DMSO: ~4 mg/mL; H2O: soluble ≥2.5 mg/mL
• 外观: off-white solid

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H13KN4O5S · xH2O

详细说明

Sigma Aldrich - P0373

Biochem/physiol Actions
PSB 1115 is a highly selective, water-soluble, human A2B adenosine receptor antagonist.