sodium 2-oxo-3,7-dihydro-2H-purin-6-olate

• ChemBase ID: 102847
• Molecular Formular: C5H3N4NaO2
• Molecular Mass: 174.09269
• Monoisotopic Mass: 174.01536964
• SMILES: [Na+].[O-]c1nc(=O)[nH]c2c1[nH]cn2
• Canonical SMILES: O=c1nc([O-])c2c([nH]1)nc[nH]2.[Na+]
• InChI: InChI=1S/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1
• InChIKey: HKDXLLDCXWUUKY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-3,7-dihydro-2H-purin-6-olate
• IUPAC Traditional name: potassium 2-oxo-3,7-dihydropurin-6-olate
• Synonyms: 2,6-Dihydroxypurine; XANTHINE MONOSODIUM SALT

Database IDs

• CAS Number: 1196-43-6
• PubChem SID: 162090209
• PubChem CID: 23668765

CALCULATED PROPERTIES

• Acid pKa: 7.743615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15801376
• LogD (pH = 7.4): 0.0013242684
• Log P: 0.16043702
• Molar Refractivity: 47.7939 cm^3
• Polarizability: 12.542965 Å^3
• Polar Surface Area: 93.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02103291

Sodium Salt
Crystalline
Purity: 98-100%