6-amino-3H-purin-1-ium-1-olate

• ChemBase ID: 102110
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: Nc1c2ncnc2[nH]c[n+]1[O-]
• Canonical SMILES: [O-][n+]1c[nH]c2c(c1N)ncn2
• 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-3H-purin-1-ium-1-olate
• IUPAC Traditional name: 6-amino-3H-purin-1-ium-1-olate
• Synonyms: ADENINE-N1-OXIDE

Database IDs

• CAS Number: 700-02-7
• EC Number: 211-835-7
• PubChem SID: 162088590
• PubChem CID: 93557

CALCULATED PROPERTIES

• Acid pKa: 2.7497294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2013761
• LogD (pH = 7.4): -1.208031
• Log P: -0.21612221
• Molar Refractivity: 37.9534 cm^3
• Polarizability: 13.882984 Å^3
• Polar Surface Area: 93.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: AU6650000

DETAILS

MP Biomedicals - 02100192

Crystalline