6-hydroxy-9H-purin-3-ium-3-olate

• ChemBase ID: 64012
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: Oc1c2c([n+](cn1)[O-])[nH]cn2
• Canonical SMILES: [O-][n+]1cnc(c2c1[nH]cn2)O
• InChI: InChI=1S/C5H4N4O2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2H,(H,6,7)(H,8,10)
• InChIKey: CPIUTOFQEKHTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-9H-purin-3-ium-3-olate
• IUPAC Traditional name: 6-hydroxy-9H-purin-3-ium-3-olate
• Synonyms: 6-Hydroxy-9H-purine 3-N-oxide

Database IDs

• CAS Number: 55402-91-0
• MDL Number: MFCD12912670
• PubChem SID: 162029751
• PubChem CID: 192963

CALCULATED PROPERTIES

• Acid pKa: 7.458694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9054809
• LogD (pH = 7.4): -1.136801
• Log P: -0.8922656
• Molar Refractivity: 35.9144 cm^3
• Polarizability: 13.40957 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%