5-hydroxy-2,3,5,6,7,8-hexahydro-1H-purine-2,6,8-trione

• ChemBase ID: 125490
• Molecular Formular: C5H4N4O4
• Molecular Mass: 184.10966
• Monoisotopic Mass: 184.02325463
• SMILES: O=C1NC(=O)NC2=NC(=O)NC12O
• Canonical SMILES: O=C1NC2=NC(=O)NC2(C(=O)N1)O
• InChI: InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)
• InChIKey: LTQYPAVLAYVKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,3,5,6,7,8-hexahydro-1H-purine-2,6,8-trione
• IUPAC Traditional name: 5-hydroxyisourate
• Synonyms: 5-Hydroxyisourate

Database IDs

• CAS Number: 6960-30-1
• PubChem SID: 162219840
• PubChem CID: 250388
• CHEBI ID: 18072
• Chemspider ID: 219288
• KEGG ID: C11821
• MeSH Name: 5-Hydroxyisourate
• Wikipedia Title: 5-Hydroxyisourate

CALCULATED PROPERTIES

• Acid pKa: 9.028344
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0659385
• LogD (pH = 7.4): -2.074986
• Log P: -2.0658224
• Molar Refractivity: 35.5905 cm^3
• Polarizability: 13.913137 Å^3
• Polar Surface Area: 119.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true