6,7-dihydro-3H-purin-6-one

• ChemBase ID: 74119
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: n1c[nH]c2c(c1=O)[nH]cn2
• Canonical SMILES: O=c1nc[nH]c2c1[nH]cn2
• InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
• InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydro-3H-purin-6-one
• IUPAC Traditional name: hypoxanthine; 3,7-dihydropurin-6-one
• Synonyms: Hypoxanthine; Hypoxanthine 99.5%; 1,9-Dihydro-6H-purin-6-one; 3H-Purin-6-ol; 6-Hydroxy-1H-purine; 6-Hydroxypurine; 6-Oxopurine; Hypoxanthine enol; NSC 129419; NSC 14665; Purin-6-ol; Sarcine; Sarkin; Sarkine

Database IDs

• CAS Number: 68-94-0
• MDL Number: MFCD00005725
• PubChem SID: 162039038
• PubChem CID: 790
• CHEBI ID: 17368
• CHEMBL: 1427
• Chemspider ID: 768
• KEGG ID: C00262
• MeSH Name: Hypoxanthine
• Unique Ingredient Identifier: 2TN51YD919
• Wikipedia Title: Hypoxanthine

CALCULATED PROPERTIES

• Acid pKa: 8.198065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36313608
• LogD (pH = 7.4): -0.4226997
• Log P: -0.36165878
• Molar Refractivity: 35.6118 cm^3
• Polarizability: 12.116838 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >250(dec.)°C; >300°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful

DETAILS

Toronto Research Chemicals - H998500

A naturally occurring purine derivative. Pharmaceuticals, Intermediates & Fine Chemicals

REFERENCES

• Jansen, R., et al.: Clin. Biochem., 38, 362 (2005)
• Vorst, O., et al.: Metabolomics, 1, 169 (2005)
• Want, E., et al.: ChemBioChem., 6, 1941 (2005)
• van der Werf, M., et al.: Anal. Biochem., 370, 17 (2005)