2,6-dihydroxy-8,9-dihydro-7H-purin-8-one

• ChemBase ID: 295281
• Molecular Formular: C5H4N4O3
• Molecular Mass: 168.11026
• Monoisotopic Mass: 168.02834001
• SMILES: c12c([nH]c(=O)[nH]1)nc(nc2O)O
• Canonical SMILES: Oc1nc(O)nc2c1[nH]c(=O)[nH]2
• InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
• InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-8,9-dihydro-7H-purin-8-one
• IUPAC Traditional name: 2,6-dihydroxy-7,9-dihydropurin-8-one
• Synonyms: Uric acid; 尿酸

Database IDs

• CAS Number: 69-93-2
• EC Number: 200-720-7
• MDL Number: MFCD00005712
• Beilstein Number: 156158
• Merck Index: 149875
• PubChem SID: 180680812
• PubChem CID: 1175

CALCULATED PROPERTIES

• Acid pKa: 10.375468
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.48246387
• LogD (pH = 7.4): 0.4820303
• Log P: 0.4824694
• Molar Refractivity: 41.1939 cm^3
• Polarizability: 13.4889 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Density: 1.89

Safety Information

• RTECS: YU7050080
• TSCA Listed: 是

Product Information

• Purity: 99%