2,8-diamino-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 160154
• Molecular Formular: C5H6N6O
• Molecular Mass: 166.14074
• Monoisotopic Mass: 166.06030884
• SMILES: [nH]1c(nc2c(c1=O)nc([nH]2)N)N
• Canonical SMILES: Nc1nc2c([nH]1)nc([nH]c2=O)N
• InChI: InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)
• InChIKey: WYDKPTZGVLTYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-diamino-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2,8-diamino-1,9-dihydropurin-6-one
• Synonyms: 2,8-Diamino-1,9-dihydro-purin-6-one; 2,8-Diaminohypoxanthine; 8-Aminoguanine

Database IDs

• CAS Number: 28128-41-8
• PubChem SID: 162254289
• PubChem CID: 95201

CALCULATED PROPERTIES

• Acid pKa: 9.723951
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2924793
• LogD (pH = 7.4): -1.2927624
• Log P: -1.290943
• Molar Refractivity: 42.1985 cm^3
• Polarizability: 14.2730875 Å^3
• Polar Surface Area: 122.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White To Pale Yellow Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

REFERENCES

• Chae, M-Y, et al.: J. Med. Chem., 38, 359 (1995)