theophylline   

GtoPdb Ligand ID: 413

Synonyms: Nuelin® | Slo-Bid® | Theolair®
theophylline is an approved drug (FDA (1976))
Comment: Theophylline the parent compound and component of the approved drug aminophylline. Aminophylline is a drug combination that contains theophylline and ethylenediamine (EDTA) in 2:1 ratio.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 72.68
Molecular weight 180.06
XLogP 1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cn1c(=O)n(C)c2c(c1=O)[nH]cn2
Isomeric SMILES Cn1c(=O)n(C)c2c(c1=O)[nH]cn2
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChI Key ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
Approved drug? Yes (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
DrugCentral Ligand 2620
GtoPdb PubChem SID 135651254
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

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Tocris
Theophylline
Cat. No. 2795