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

• ChemBase ID: 126344
• Molecular Formular: C10H11CaN4O8P
• Molecular Mass: 386.268101
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38966-29-9
• PubChem SID: 162220680
• PubChem CID: 8582 (without Calcium); 22841445
• Chemspider ID: 18598952
• Wikipedia Title: Calcium_inosinate

CALCULATED PROPERTIES

• Acid pKa: 1.2536783
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -4.130824
• LogD (pH = 7.4): -5.2197266
• Log P: -1.9363568
• Molar Refractivity: 69.1056 cm^3
• Polarizability: 28.392553 Å^3
• Polar Surface Area: 185.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: sparingly in water