3,7-disodio-6,7-dihydro-3H-purin-6-one

• ChemBase ID: 87588
• Molecular Formular: C5H2N4Na2O
• Molecular Mass: 180.07512
• Monoisotopic Mass: 180.00239927
• SMILES: n1cn(c2c(c1=O)n(cn2)[Na])[Na]
• Canonical SMILES: [Na]n1cnc(=O)c2c1ncn2[Na]
• InChI: InChI=1S/C5H3N4O.2Na/c10-5-3-4(7-1-6-3)8-2-9-5;;/h1-2H,(H-,6,7,8,9,10);;/q-1;2*+1/p-1
• InChIKey: JPOVYURXCDZDIC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-disodio-6,7-dihydro-3H-purin-6-one
• IUPAC Traditional name: 3,7-disodiopurin-6-one
• Synonyms: Disodium 6-oxo-6H-purine-3,7-diide; Hypoxanthine disodium salt 99%

Database IDs

• MDL Number: MFCD08741447
• PubChem SID: 162074628
• PubChem CID: 44119334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7890103
• LogD (pH = 7.4): -3.7885065
• Log P: -3.7885
• Molar Refractivity: 44.2566 cm^3
• Polarizability: 15.456103 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant