Theophylline
Synonyms: theophylline, "1,3-Dimethylxanthine", "Elixophyllin", "Theophyllin", "Theolair", "Nuelin", "Theophylline anhydrous", "Theocin", "Respbid", "Theo-dur", "Elixophylline", "Pseudotheophylline", "Lanophyllin", "Theovent", "Uniphyl", "Slo-phyllin", "Xantivent", "Theocontin", "Teofyllamin", "Parkophyllin", "Bronkodyl", "Uniphyllin", "Optiphyllin", "Maphylline", "Liquophylline", "Doraphyllin", "Armophylline", "Accurbron", "Theacitin", "Synophylate", "Medaphyllin", "Theofol", "Theobid", "Teolair", "Solosin", "Aerolate", "Theolix", "Theograd", "Elixicon", "Elixex", "Acet-theocin", "Theophyl-225", "Slo-bid", "Aerolate III", "Euphylong"
Source: Theophylline is one of the most widely prescribed drugs for the treatment of asthma and chronic obstructive pulmonary disease.
Identifiers:
IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione
CAS Number: 58-55-9
PubChem ID: 2153
InChiKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
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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