Oxypurinol

Synonyms: Oxypurinol, "Oxipurinol", "1H-Pyrazolo[3,4-d]pyrimidine-4,6-diol", "Alloxanthine", "Oxoallopurinol", "4,6-Dihydroxypyrazolo[3,4-d]pyrimidine", "1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione", "1H-Pyrazolo[3,4-d]pyrimidine-4,6(2H,5H)-dione", "Oxipurinolum".

Source: Oxypurinol is a metabolite of allopurinol, which has been used for the treatment of hyperuricemia.

Identifiers:

IUPAC Name: 1,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
CAS Number: 2465-59-0
PubChem ID: 135398752
InChiKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N
Canonical SMILES: C1=NNC2=C1C(=O)NC(=O)N2

Structural Properties:

Molecular Formula: C₅H₄N₄O₂
Molecular Weight: 152.11

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 3
Number of atoms different from hydrogen: 11

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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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