2-amino-6,8-dihydro-3H-purine-6,8-dione

• ChemBase ID: 125547
• Molecular Formular: C5H3N5O2
• Molecular Mass: 165.10962
• Monoisotopic Mass: 165.02867436
• SMILES: c12=NC(=O)N=c1[nH]c(nc2=O)N
• Canonical SMILES: O=C1N=c2c(=N1)c(=O)nc([nH]2)N
• InChI: InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)
• InChIKey: UBKVUFQGVWHZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,8-dihydro-3H-purine-6,8-dione
• IUPAC Traditional name: 2-amino-3H-purine-6,8-dione
• Synonyms: 8-Oxo-7,8-dihydroguanine; 8-Oxoguanine

Database IDs

• CAS Number: 5614-64-2
• PubChem SID: 162219897
• PubChem CID: 119315
• CHEBI ID: 44605
• Chemspider ID: 106574
• MeSH Name: 8-hydroxyguanine
• Wikipedia Title: 8-Oxoguanine

CALCULATED PROPERTIES

• Acid pKa: 5.918638
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7489315
• LogD (pH = 7.4): -2.553005
• Log P: -1.6227237
• Molar Refractivity: 35.8076 cm^3
• Polarizability: 13.344172 Å^3
• Polar Surface Area: 109.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true