octahydro-1H-purine-2,6,8-trione amine

• ChemBase ID: 107790
• Molecular Formular: C5H9N5O3
• Molecular Mass: 187.15666
• Monoisotopic Mass: 187.07053917
• SMILES: N.O=C1NC2NC(=O)NC(=O)C2N1
• Canonical SMILES: O=C1NC2NC(=O)NC2C(=O)N1.N
• InChI: InChI=1S/C5H6N4O3.H3N/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;/h1-2H,(H2,6,7,11)(H2,8,9,10,12);1H3
• InChIKey: XYRAAVXEJMXUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-purine-2,6,8-trione amine
• IUPAC Traditional name: uric acid amine
• Synonyms: AMMONIUM URATE

Database IDs

• CAS Number: 6009-66-1
• EC Number: 227-862-2
• PubChem SID: 162093711
• PubChem CID: 24802556

CALCULATED PROPERTIES

• Acid pKa: 10.778473
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.1953726
• LogD (pH = 7.4): -2.8877404
• Log P: -2.1719177
• Molar Refractivity: 34.527 cm^3
• Polarizability: 13.5789385 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true