6-amino-1H-purin-1-ol

• ChemBase ID: 108192
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: Nc1c2ncnc2ncn1O
• Canonical SMILES: On1cnc2c(c1N)ncn2
• InChI: InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2,11H,6H2
• InChIKey: FSEXIIUMRZGIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1H-purin-1-ol
• IUPAC Traditional name: 6-aminopurin-1-ol
• Synonyms: ADENINE-N'-OXIDE

Database IDs

• CAS Number: 700-02-7
• PubChem SID: 162093913
• PubChem CID: 93557

CALCULATED PROPERTIES

• Acid pKa: 10.294998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3945005
• LogD (pH = 7.4): -1.395043
• Log P: -1.3944926
• Molar Refractivity: 40.0851 cm^3
• Polarizability: 14.024338 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206420

MP Biomedicals Rare Chemical collection