theophylline

Ligand id: 413

Name: theophylline

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View more information in the IUPHAR Pharmacology Education Project: theophylline

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 69.3
Molecular weight 180.06
XLogP -0.44
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
Approved drug? Yes (source: FDA (1976))
IUPAC Name
1,3-dimethyl-7H-purine-2,6-dione
International Nonproprietary Names
INN number INN
376 aminophylline
757 choline theophyllinate
2076 guaifylline
Synonyms
Nuelin® | Slo-Bid® | Theolair®
Database Links
BindingDB Ligand 10847
CAS Registry No. 58-55-9
ChEBI CHEBI:28177
ChEMBL Ligand CHEMBL190
DrugBank Ligand DB00277
PubChem CID 2153
RCSB PDB Ligand TEP
Search Google for chemical match using the InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZFXYFBGIUFBOJW
Search PubMed clinical trials guaifylline
Search PubMed titles guaifylline
Search PubMed titles/abstracts guaifylline
Search UniChem for chemical match using the InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZFXYFBGIUFBOJW
Wikipedia Theophylline
Comments
Theophylline is also a component of the approved drug aminophylline