FComEx: Theophylline (PC000527)

Record Information

Version

1.0

Creation date

2015-10-09 22:31:09 UTC

Update date

2017-01-19 02:36:27 UTC

FoodComEx ID

PC000527

FoodDB Record

FDB000453

Chemical Information

Name

Theophylline

Description

Constituent of tea leaves (Camellia thea) and maté (Ilex paraguariensis) Theophylline, also known as dimethylxanthine, is a methylxanthine drug used in therapy for respiratory diseases such as COPD and asthma under a variety of brand names. As a member of the xanthine family, it bears structural and pharmacological similarity to caffeine. It is naturally found in tea and in cocoa beans.

CAS Number

58-55-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine	biospider
1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione	biospider
1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione	biospider
1,3-Dimethyl-7H-purine-2,6-dione	biospider
1,3-Dimethylxanthine	db_source
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-	biospider
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-	biospider
2,6-Dihydroxy-1,3-dimethylpurine	biospider
3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, 9CI	db_source
Accurbron	biospider
Acet-theocin	HMDB
Aerolate	HMDB
Aerolate III	HMDB
Aerolate sr	HMDB
Aminophylline	biospider
Aquaphyllin	HMDB
Armophylline	biospider
Asbron	HMDB
Asmax	HMDB
Austyn	HMDB
Bronkodyl	HMDB
Bronkodyl sr	HMDB
Choledyl sa	HMDB
Constant-t	HMDB
Diphyllin	HMDB
Doraphyllin	biospider
Duraphyl	HMDB
Dyspne-inhal	HMDB
Elixex	HMDB
Elixicon	HMDB
Elixomin	HMDB
Elixophyllin	ChEBI
Elixophyllin sr	HMDB
Elixophylline	biospider
Euphylline	biospider
Euphylong	HMDB
Labid	HMDB
Labophylline	biospider
Lanophyllin	HMDB
Liquophylline	biospider
Liquorice	HMDB
Maphylline	HMDB
Medaphyllin	biospider
Mudrane	biospider
Nuelin	db_source
Optiphyllin	biospider
Parkophyllin	HMDB
Pseudotheophylline	HMDB
Purine-2,6(1H,3H)-dione, 1,3-dimethyl-	biospider
Quibron t/sr	HMDB
Quibron-t	HMDB
Quibron-t/sr	HMDB
Respbid	ChEBI
Slo-bid	HMDB
Slo-phyllin	HMDB
Slophyllin	biospider
Solosin	HMDB
Somophyllin-crt	HMDB
Somophyllin-df	HMDB
Somophyllin-t	HMDB
Spophyllin retard	HMDB
Sustaire	HMDB
Synophylate	biospider
Synophylate-l.a. cenules	HMDB
T-phyl	HMDB
Tefamin	biospider
Teofilina	HMDB
Teofyllamin	HMDB
Teolair	HMDB
Teonova	db_source
Theacitin	biospider
Theal tabl.	HMDB
Theal tablets	HMDB
Theo-dur	ChEBI
Theo-dur-sprinkle	HMDB
Theobid	HMDB
Theobid jr.	HMDB
Theochron	HMDB
Theocin	db_source
Theoclair-sr	HMDB
Theoclear 80	HMDB
Theoclear l.a.-130	HMDB
Theoclear la	HMDB
Theoclear-200	HMDB
Theoclear-80	HMDB
Theocontin	HMDB
Theodel	HMDB
Theofol	HMDB
Theograd	HMDB
Theokin	biospider
Theolair	ChEBI
Theolair-sr	HMDB
Theolix	biospider
Theolixir	HMDB
Theona P	HMDB
Theophyl	HMDB
Theophyl-225	HMDB
Theophyl-sr	HMDB
Theophyline	biospider
Theophyllin	biospider
Theophylline anhydrous	ChEBI
Theophylline-sr	HMDB
Theostat 80	HMDB
Theovent	HMDB
Uni-dur	HMDB
Unifyl	HMDB
Uniphyl	ChEBI
Uniphyllin	HMDB
Uniphylline	biospider
Xanthine, 1,3-dimethyl-	biospider
Xanthium	HMDB
Xantivent	HMDB

Chemical Formula

C7H8N4O2

IUPAC name

1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

InChI Identifier

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

Isomeric SMILES

CN1C2=C(NC=N2)C(=O)N(C)C1=O

Average Molecular Weight

180.164

Monoisotopic Molecular Weight

180.06472552

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents