Molecular Identity
Doxofylline
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID: 50942
Doxofylline is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an anti-asthmatic drug and an antitussive. It is functionally related to a 7H-xanthine.
2D Structure
Properties
C11H14N4O4
Molecular Formula
266.25
Molecular Weight
g/mol
266.1015
Exact Mass
Da
-0.9
XLogP
Drug-like (Lipinski: < 5)
76.9
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
5
H-Bond Acceptors
398
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3Isomeric SMILES
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3Synonyms(20)
DOXOFYLLINE69975-86-6DoxophyllineDioxyfillineAnsimarVentaxDoxofilinaDoxofyllinumSynasmaABC 12/37-(1,3-Dioxolan-2-ylmethyl)theophyllineDTXSID7022968ABC-12/3MPM23GMO7ZNSC-759645
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Doxofylline
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