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theophylline

Go to external page http://purl.obolibrary.org/obo/CHEBI_28177

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.

Term info

Label

theophylline

Synonyms
  • 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • THEOPHYLLINE
  • Theophylline
  • theophylline
database cross reference
Subsets

3_STAR

BRAND NAME
Theo-Dur [ ChemIDplus ]

BRAND NAME
Uniphyl [ KEGG_DRUG ]

BRAND NAME
Theolair [ KEGG_DRUG ]

BRAND NAME
Respbid [ ChemIDplus ]

BRAND NAME
Elixophyllin [ KEGG_DRUG ]

IUPAC NAME
1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ IUPAC ]

charge

0

formula

C7H8N4O2

has alternative id

CHEBI:26940, CHEBI:9523, CHEBI:45950

has obo namespace

chebi_ontology

has related synonym

Theo-Dur, Theophyllin, 1,3-dimethyl-7H-purine-2,6-dione, Uniphyl, 1,3-Dimethylxanthine, Respbid, theophylline anhydrous, Elixophyllin, Theolair

id

CHEBI:28177

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)

inchikey

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

mass

180.16418

monoisotopicmass

180.06473

smiles

Cn1c2nc[nH]c2c(=O)n(C)c1=O