calcium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl phosphate

• ChemBase编号: 126344
• 分子式: C10H11CaN4O8P
• 平均质量: 386.268101
• 单一同位素质量: 385.99404094
• SMILES: [Ca+2].[O-]P(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3O)[C@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2O)COP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C10H13N4O8P.Ca/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1
• InChIKey: ZLHWLLPKQPKYJD-MCDZGGTQSA-L

名称和登记号

名称

• IUPAC标准名: calcium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl phosphate
• IUPAC传统名: calcium inosine monophosphate
• 别名: Calcium inosine-5'-monophosphate; E633; Calcium inosinate

登记号

• CAS号: 38966-29-9
• PubChem SID: 162220680
• PubChem CID: 22841445; 8582 (without Calcium)
• Chemspider ID: 18598952
• 维基百科标题: Calcium_inosinate

理论计算性质

• Acid pKa: 1.2536783
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -4.130824
• LogD (pH = 7.4): -5.2197266
• Log P: -1.9363568
• 摩尔折射率: 69.1056 cm^3
• 极化性: 28.392553 Å^3
• 极化表面积: 185.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: sparingly in water