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

• ChemBase ID: 293402
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: NC1NC(=O)C2=NC=NC2=N1
• Canonical SMILES: NC1NC(=O)C2=NC=NC2=N1
• InChI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1,5H,6H2,(H,10,11)
• InChIKey: FIIQMAARUYCXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,6-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-1,2-dihydropurin-6-one
• Synonyms: 2-Amino-1H-purin-6(7H)-one

Database IDs

• CAS Number: 73-40-5
• MDL Number: MFCD00071533
• PubChem SID: 180678933
• PubChem CID: 45120632

CALCULATED PROPERTIES

• Acid pKa: 9.760143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.22949
• LogD (pH = 7.4): -1.1740098
• Log P: -1.1715465
• Molar Refractivity: 35.7888 cm^3
• Polarizability: 13.513349 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%