Paraxanthine

Synonyms: paraxanthine, "1,7-Dimethylxanthine", "p-Xanthine", "3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione", "1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione", "1,7-dimethyl-Xanthine", "1,7-dimethyl-3H-purine-2,6-dione", "2,6-Dihydroxy-1,7-dimethylpurine", "1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione", "1,7-Dimethyl-1H-purine-2,6-dione"

Source: Paraxanthine is a major metabolite of caffeine in humans.

Identifiers:

IUPAC Name: 1,7-dimethyl-3H-purine-2,6-dione
CAS Number: 611-59-6
PubChem ID: 4687
InChiKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C

Structural Properties:

Molecular Formula: C₇H₈N₄O₂
Molecular Weight: 180,160

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 13

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Evidence Supporting This Chemical as an Emerging Contaminant

Estrada-Arriaga, E. B., Cort?s-Mu?oz, J. E., Gonz?lez-Herrera, A., Calder?n-M?lgora, C. G., de Lourdes Rivera-Huerta, M., Ram?rez-Camperos, E., ... & Mart?n-Dom?nguez, A. (2016). Assessment of full-scale biological nutrient removal systems upgraded with physico-chemical processes for the removal of emerging pollutants present in wastewaters from Mexico. Science of the Total Environment, 571, 1172-1182.

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