6-amino-9H-purin-1-ium-1-olate

• ChemBase ID: 186068
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: [n+]1(c(c2c(nc1)[nH]cn2)N)[O-]
• Canonical SMILES: [O-][n+]1cnc2c(c1N)nc[nH]2
• InChI: InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)
• InChIKey: TXTRWVWGYHUIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-9H-purin-1-ium-1-olate
• IUPAC Traditional name: 6-amino-9H-purin-1-ium-1-olate

Database IDs

• PubChem SID: 164241978
• PubChem CID: 93557

CALCULATED PROPERTIES

• Acid pKa: 8.690646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1853601
• LogD (pH = 7.4): -1.2035888
• Log P: -1.1839293
• Molar Refractivity: 38.5084 cm^3
• Polarizability: 13.887526 Å^3
• Polar Surface Area: 93.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds