(3-13C,1,2-15N2)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diol

• ChemBase ID: 167872
• Molecular Formular: C5H4N4O2
• Molecular Mass: 155.09033263
• Monoisotopic Mass: 155.03085001
• SMILES: c1(nc(c2c(n1)[15nH][15n][13cH]2)O)O
• Canonical SMILES: Oc1nc(O)c2c(n1)[15nH][15n][13cH]2
• 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)/i1+1,6+1,9+1
• InChIKey: HXNFUBHNUDHIGC-ZDDXGAPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-^1^3C,1,2-^1^5N₂)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diol
• IUPAC Traditional name: (3-^1^3C,1,2-^1^5N₂)-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-13C,15N2; Alloxanthine-13C,15N2; BW 55-5-13C,15N2; NSC 76239-13C,15N2; Oxipurinol-13C,15N2; Oxoallopurinol-13C,15N2; Oxypurinol-13C,15N2; 4,6-Dihydroxypyrazolo[3,4-d]pyrimidine-13C,15N2

Database IDs

• CAS Number: 1217036-71-9
• PubChem SID: 162262005
• PubChem CID: 57369177

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: Refrigerator

DETAILS

Toronto Research Chemicals - D454552

A labelled 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)