Molecular Identity
Theophylline
1,3-dimethyl-7H-purine-2,6-dione
PubChem CID: 2153
Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a bronchodilator agent, a vasodilator agent, a drug metabolite, an anti-asthmatic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an immunomodulator, a muscle relaxant, an anti-inflammatory agent, an adenosine receptor antagonist, a fungal metabolite and a human blood serum metabolite.
2D Structure
Properties
C7H8N4O2
Molecular Formula
180.16
Molecular Weight
g/mol
180.0647
Exact Mass
Da
0
XLogP
Drug-like (Lipinski: < 5)
69.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
267
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2Isomeric SMILES
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2Synonyms(20)
theophylline58-55-91,3-DimethylxanthineElixophyllinTheophyllinTheolairNuelinTheophylline anhydrousElixophyllineLanophyllinPseudotheophyllineRespbidSolosinTheocinTheo-dur
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Theophylline
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