Pentoxifylline

Synonyms: pentoxifylline, "Trental", "Oxpentifylline", "Pentoxifyllin", "Torental", "Pentoxyphylline", "Dimethyloxohexylxanthine", "Pentoxiphyllium", "Vazofirin", "Pentoxyfylline", "Pentoxiphylline", "Azupentat", "Rentylin", "3,7-Dimethyl-1-(5-oxohexyl)xanthine", "Pentoxifilina", "Pentoxyphyllin", "Pentoxifyllinum", "Durapental", "1-(5-Oxohexyl)theobromine", "3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione", "BL 191", "BL-191", "Pentoxyfilline", "3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione"

Source: Pentoxifylline is a drug that is commonly used for peripheral vascular disease.

Identifiers:

IUPAC Name: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
CAS Number: 06/05/6493
PubChem ID: 4740
InChiKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

Structural Properties:

Molecular Formula: C₁₃H₁₈N₄O₃
Molecular Weight: 278,310

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 4
Number of atoms different from hydrogen: 20

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

Evidence Supporting This Chemical as an Emerging Contaminant

Lai, W. W. P., Lin, Y. C., Wang, Y. H., Guo, Y. L., & Lin, A. Y. C. (2018). Occurrence of emerging contaminants in aquaculture waters: cross-contamination between aquaculture systems and surrounding waters. Water, Air, & Soil Pollution, 229(8), 249.

External Links

PubChem

PubMed (general search)

PubMed (search as emerging contaminant)

2D-structure

3D-structure