6-amino-2,7-dihydro-1H-purin-2-one

• ChemBase ID: 127894
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: O=c1nc2nc[nH]c2c([nH]1)N
• Canonical SMILES: O=c1nc2nc[nH]c2c([nH]1)N
• InChI: InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
• InChIKey: DRAVOWXCEBXPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,7-dihydro-1H-purin-2-one
• IUPAC Traditional name: 6-amino-1,7-dihydropurin-2-one
• Synonyms: 2-Hydroxyadenine; Isoguanine

Database IDs

• CAS Number: 3373-53-3
• PubChem SID: 162222211
• PubChem CID: 76900
• Chemspider ID: 69351
• Wikipedia Title: Isoguanine

CALCULATED PROPERTIES

• Acid pKa: 7.88706
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1589153
• LogD (pH = 7.4): -2.2600782
• Log P: -2.1529348
• Molar Refractivity: 46.4977 cm^3
• Polarizability: 13.309339 Å^3
• Polar Surface Area: 91.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true