theophylline   Click here for help

GtoPdb Ligand ID: 413

Synonyms: Nuelin® | Slo-Bid® | Theolair®
Approved drug PDB Ligand Immunopharmacology Ligand
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
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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
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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)