1H-pyrazolo[3,4-d]pyrimidine-4,6-diol

• ChemBase ID: 51436
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: Oc1c2c(nc(n1)O)[nH]nc2
• Canonical SMILES: Oc1nc(O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-d]pyrimidine-4,6-diol
• IUPAC Traditional name: 1H-pyrazolo[3,4-d]pyrimidine-4,6-diol
• Synonyms: 1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione; 1,7-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione; Alloxanthine; BW 55-5; NSC 76239; Oxipurinol; Oxoallopurinol; Oxyprim; Oxypurinol; 4,6-Dihydroxy-1H-pyrazolo[3,4-d]pyrimidine; 4,6-Dihydroxypyrazolo[3,4-d]pyrimidine; 1H-Pyrazolo[3,4-d]pyrimidine-4,6-diol; 4,6-Dihydroxy-1H-pyrazolo[3,4-d]pyrimidine; 4,6-二羟基吡唑啉[3,4-d]嘧啶

Database IDs

• CAS Number: 2465-59-0
• EC Number: 219-570-9
• MDL Number: MFCD00056934
• Beilstein Number: 139956
• PubChem SID: 162056199
• PubChem CID: 4644

CALCULATED PROPERTIES

• Acid pKa: 8.199424
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4055159
• LogD (pH = 7.4): 0.34407857
• Log P: 0.40637228
• Molar Refractivity: 36.9113 cm^3
• Polarizability: 13.52861 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98+%

DETAILS

Toronto Research Chemicals - D454550

A metabolite of Allopurinol.

REFERENCES

• Marro, P., et al.: Brain Res., 650, 9 (1994)
• Abramov, A., et al.: J. Neurosci., 27, 1129 (1994)
• Day, R., et al.: Clin. Pharmacokinet., 46, 623 (1994)