Record Information
Version1.0
Creation date2015-10-09 22:31:09 UTC
Update date2017-01-19 02:36:27 UTC
FoodComEx IDPC000527
FoodDB RecordFDB000453
Chemical Information
NameTheophylline
DescriptionConstituent 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 Number58-55-9
Structure
Thumb
Synonyms
SynonymSource
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurinebiospider
1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dionebiospider
1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dionebiospider
1,3-Dimethyl-7H-purine-2,6-dionebiospider
1,3-Dimethylxanthinedb_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-dimethylpurinebiospider
3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, 9CIdb_source
Accurbronbiospider
Acet-theocinHMDB
AerolateHMDB
Aerolate IIIHMDB
Aerolate srHMDB
Aminophyllinebiospider
AquaphyllinHMDB
Armophyllinebiospider
AsbronHMDB
AsmaxHMDB
AustynHMDB
BronkodylHMDB
Bronkodyl srHMDB
Choledyl saHMDB
Constant-tHMDB
DiphyllinHMDB
Doraphyllinbiospider
DuraphylHMDB
Dyspne-inhalHMDB
ElixexHMDB
ElixiconHMDB
ElixominHMDB
ElixophyllinChEBI
Elixophyllin srHMDB
Elixophyllinebiospider
Euphyllinebiospider
EuphylongHMDB
LabidHMDB
Labophyllinebiospider
LanophyllinHMDB
Liquophyllinebiospider
LiquoriceHMDB
MaphyllineHMDB
Medaphyllinbiospider
Mudranebiospider
Nuelindb_source
Optiphyllinbiospider
ParkophyllinHMDB
PseudotheophyllineHMDB
Purine-2,6(1H,3H)-dione, 1,3-dimethyl-biospider
Quibron t/srHMDB
Quibron-tHMDB
Quibron-t/srHMDB
RespbidChEBI
Slo-bidHMDB
Slo-phyllinHMDB
Slophyllinbiospider
SolosinHMDB
Somophyllin-crtHMDB
Somophyllin-dfHMDB
Somophyllin-tHMDB
Spophyllin retardHMDB
SustaireHMDB
Synophylatebiospider
Synophylate-l.a. cenulesHMDB
T-phylHMDB
Tefaminbiospider
TeofilinaHMDB
TeofyllaminHMDB
TeolairHMDB
Teonovadb_source
Theacitinbiospider
Theal tabl.HMDB
Theal tabletsHMDB
Theo-durChEBI
Theo-dur-sprinkleHMDB
TheobidHMDB
Theobid jr.HMDB
TheochronHMDB
Theocindb_source
Theoclair-srHMDB
Theoclear 80HMDB
Theoclear l.a.-130HMDB
Theoclear laHMDB
Theoclear-200HMDB
Theoclear-80HMDB
TheocontinHMDB
TheodelHMDB
TheofolHMDB
TheogradHMDB
Theokinbiospider
TheolairChEBI
Theolair-srHMDB
Theolixbiospider
TheolixirHMDB
Theona PHMDB
TheophylHMDB
Theophyl-225HMDB
Theophyl-srHMDB
Theophylinebiospider
Theophyllinbiospider
Theophylline anhydrousChEBI
Theophylline-srHMDB
Theostat 80HMDB
TheoventHMDB
Uni-durHMDB
UnifylHMDB
UniphylChEBI
UniphyllinHMDB
Uniphyllinebiospider
Xanthine, 1,3-dimethyl-biospider
XanthiumHMDB
XantiventHMDB
Chemical FormulaC7H8N4O2
IUPAC name1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI IdentifierInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChI KeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
Isomeric SMILESCN1C2=C(NC=N2)C(=O)N(C)C1=O
Average Molecular Weight180.164
Monoisotopic Molecular Weight180.06472552
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP-0.02HANSCH,C ET AL. (1995)
Experimental Water Solubility7.36 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Melting PointMp 264°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 2 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci C805
AKSci J10633
AKSci J40064
Cayman Chemical 23760
Fluka HMDB0001889
Glentham GP6302
MetaSci HMDB0001889
Toronto Research Chemicals T343850