disodium [3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

• ChemBase ID: 102238
• Molecular Formular: C10H11N4Na2O8P
• Molecular Mass: 392.169641
• Monoisotopic Mass: 392.01098852
• SMILES: [Na+].[Na+].OC1C(O)C(OC1COP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1nc[nH]c2=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H13N4O8P.2Na/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*+1/p-2
• InChIKey: AANLCWYVVNBGEE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• Synonyms: Disodium inosinate; 5'-Inosinic acid disodium salt hydrate; I-5'-P; IMP; Inosinic Acid; INOSINE-5'-MONOPHOSPHATE DISODIUM SALT HYDRATE; INOSINE-5'-MONOPHOSPHATE SODIUM SALT

Database IDs

• CAS Number: 4691-65-0
• EC Number: 225-146-4
• PubChem SID: 162088086
• PubChem CID: 13254455

CALCULATED PROPERTIES

• Acid pKa: 1.3175144
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.0437717
• LogD (pH = 7.4): -6.1437054
• Log P: -2.9257581
• Molar Refractivity: 69.961296 cm^3
• Polarizability: 27.51385 Å^3
• Polar Surface Area: 181.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175°C

Safety Information

• Storage Condition: 0°C
• RTECS: NM7519500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02100758

From Muscle
Sodium Salt
Crystalline

MP Biomedicals - 02102050

Disodium Salt
White crystalline powder
Purity: 98-100%