N-(9H-purin-6-yl)hydroxylamine

• ChemBase ID: 102524
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: ONc1c2nc[nH]c2ncn1
• Canonical SMILES: ONc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)
• InChIKey: CBCQWVQNMGNYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-purin-6-yl)hydroxylamine
• IUPAC Traditional name: N-(9H-purin-6-yl)hydroxylamine
• Synonyms: N-Hydroxyadenine; N-Hydroxy-1H-Purin-6-Amine (9CI); 6-N-HYDROXYLAMINOPURINE

Database IDs

• CAS Number: 5667-20-9
• EC Number: 227-125-5
• PubChem SID: 162088450
• PubChem CID: 21876

CALCULATED PROPERTIES

• Acid pKa: 9.604871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3172324
• LogD (pH = 7.4): -0.2016555
• Log P: -0.19381687
• Molar Refractivity: 38.8861 cm^3
• Polarizability: 14.026377 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265°C

Safety Information

• Storage Condition: -20°C
• RTECS: AU6300000

DETAILS

MP Biomedicals - 02101998

Analog of adenine hypoxanthine