1.02010-04-08 22:04:34 UTC2019-11-26 02:54:50 UTCFDB000453TheophyllineConstituent 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.1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione1,3-Dimethyl-7H-purine-2,6-dione1,3-Dimethylxanthine1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-2,6-Dihydroxy-1,3-dimethylpurine3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, 9CIAccurbronAcet-theocinAerolateAerolate IIIAerolate srAminophyllineAquaphyllinArmophyllineAsbronAsmaxAustynBronkodylBronkodyl srCholedyl saConstant-tDiphyllinDoraphyllinDuraphylDyspne-inhalElixexElixiconElixominElixophyllinElixophyllin srElixophyllineEuphyllineEuphylongLabidLabophyllineLanophyllinLiquophyllineLiquoriceMaphyllineMedaphyllinMudraneNuelinOptiphyllinParkophyllinPseudotheophyllinePurine-2,6(1H,3H)-dione, 1,3-dimethyl-Quibron t/srQuibron-tQuibron-t/srRespbidSlo-bidSlo-phyllinSlophyllinSolosinSomophyllin-crtSomophyllin-dfSomophyllin-tSpophyllin retardSustaireSynophylateSynophylate-l.a. cenulesT-phylTefaminTeofilinaTeofyllaminTeolairTeonovaTheacitinTheal tabl.Theal tabletsTheo-durTheo-dur-sprinkleTheobidTheobid jr.TheochronTheocinTheoclair-srTheoclear 80Theoclear l.a.-130Theoclear laTheoclear-200Theoclear-80TheocontinTheodelTheofolTheogradTheokinTheolairTheolair-srTheolixTheolixirTheona PTheophylTheophyl-225Theophyl-srTheophylineTheophyllinTheophylline anhydrousTheophylline-srTheostat 80TheoventUni-durUnifylUniphylUniphyllinUniphyllineXanthine, 1,3-dimethyl-XanthiumXantiventC7H8N4O2180.164180.064725521,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dionetheophylline58-55-9CN1C2=C(NC=N2)C(=O)N(C)C1=OInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)ZFXYFBGIUFBOJW-UHFFFAOYSA-N 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.XanthinesOrganic compoundsOrganoheterocyclic compoundsImidazopyrimidinesPurines and purine derivativesAromatic heteropolycyclic compounds6-oxopurinesAlkaloids and derivativesAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesImidazolesLactamsOrganic oxidesOrganonitrogen compoundsOrganooxygen compoundsOrganopnictogen compoundsPyrimidonesUreasVinylogous amides6-oxopurineAlkaloid or derivativesAromatic heteropolycyclic compoundAzacycleAzoleHeteroaromatic compoundHydrocarbon derivativeImidazoleLactamOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPurinonePyrimidinePyrimidoneUreaVinylogous amideXanthinePurine alkaloidsa small moleculedimethylxanthineSolidlogp-0.26logs-0.90solubility2.29e+01 g/lmelting_pointMp 264°logp-0.77pka_strongest_acidic7.82pka_strongest_basic-0.78iupac1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneaverage_mass180.164mono_mass180.06472552smilesCN1C2=C(NC=N2)C(=O)N(C)C1=OformulaC7H8N4O2inchiInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)inchikeyZFXYFBGIUFBOJW-UHFFFAOYSA-Npolar_surface_area69.3refractivity44.93polarizability16.86rotatable_bond_count0acceptor_count3donor_count1physiological_charge0formal_charge0Caffeine MetabolismSMP00028map00232Specdb::EiMs1312Specdb::NmrTwoD1722Specdb::MsIr1443Specdb::MsIr1444Specdb::MsIr1445Specdb::CMs1665Specdb::CMs5930Specdb::CMs27350Specdb::CMs27452Specdb::CMs29837Specdb::CMs31364Specdb::CMs172958Specdb::NmrOneD1782Specdb::NmrOneD2499Specdb::NmrOneD3196Specdb::NmrOneD148520Specdb::NmrOneD148521Specdb::NmrOneD148522Specdb::NmrOneD148523Specdb::NmrOneD148524Specdb::NmrOneD148525Specdb::NmrOneD148526Specdb::NmrOneD148527Specdb::NmrOneD148528Specdb::NmrOneD148529Specdb::NmrOneD148530Specdb::NmrOneD148531Specdb::NmrOneD148532Specdb::NmrOneD148533Specdb::NmrOneD148534Specdb::NmrOneD148535Specdb::NmrOneD148536Specdb::NmrOneD148537Specdb::NmrOneD148538Specdb::NmrOneD148539Specdb::MsMs1792Specdb::MsMs1793Specdb::MsMs1794Specdb::MsMs5553Specdb::MsMs5554Specdb::MsMs5555Specdb::MsMs5556Specdb::MsMs5557Specdb::MsMs5558Specdb::MsMs5559Specdb::MsMs5560Specdb::MsMs5561Specdb::MsMs5562Specdb::MsMs5563Specdb::MsMs5564Specdb::MsMs5565Specdb::MsMs5566Specdb::MsMs5567Specdb::MsMs5568Specdb::MsMs5569Specdb::MsMs5570Specdb::MsMs5571Specdb::MsMs5572Specdb::MsMs5573Specdb::MsMs5574HMDB0188928177TEP#<Reference:0x00005556745cf678>#<Reference:0x00005556745cf3f8>#<Reference:0x00005556745cf218>#<Reference:0x00005556745cef70>#<Reference:0x00005556745ced40>#<Reference:0x00005556745ceac0>#<Reference:0x00005556745ce8e0>#<Reference:0x00005556745ce610>#<Reference:0x00005556745ce458>#<Reference:0x00005556745ce278>#<Reference:0x00005556745ce020>#<Reference:0x00005556745cdd78>#<Reference:0x00005556745cdb48>Arabica coffeeType 1specificCoffea arabica13443Black teaType 10.30.30.3mg/100 gCocoa beanType 1specificTheobroma cacao3641143.766667399.6512.3mg/100 gGreen teaType 10.30.30.3mg/100 gGuaranaType 1Paullinia cupanaHerbal teaType 10.30.30.3mg/100 gLemonType 1specificCitrus limon2708PummeloType 1specificCitrus maxima37334Red teaType 10.30.30.3mg/100 gRobusta coffeeType 1specificCoffea canephora49390TeaType 1specificCamellia sinensis44420.30.30.3mg/100 gbitterAdenosine deaminaseP00813ADAAdenosine receptor A1P30542ADORA1Adenosine receptor A2aP29274ADORA2AAdenosine receptor A2bP29275ADORA2B(+)-inotropic1allergenic43A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.anti apneic123Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti asthmatic134A drug used to treat asthma.anti bradyarrhythmic150A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.anti bronchitic154Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti cellulitic170Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti emphysemic254Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti neuralgic469Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti rhinitic587Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti spasmodic619Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti viral689A substance that destroys or inhibits replication of viruses.antidote236Any protective agent counteracting or neutralizing the action of poisons.arteriodilator708bronchodilator736An agent that causes an increase in the expansion of a bronchus or bronchial tubes.cAMP inhibitor752A substance that diminishes the rate of a chemical reaction.cAMP-phosphodiesterase inhibitor753A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.cardiovascular773A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.central nervous system stimulant816A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.cGMP inhibitor793A substance that diminishes the rate of a chemical reaction.cGMP-phosphodiesterase inhibitor794A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.choleretic801diuretic883An agent that promotes the excretion of urine through its effects on kidney function.fetotoxic931A role played by the molecular entity or part thereof which causes the development of a pathological process.herbicide986A substance used to destroy plant pests.hypertensive1007hyperuricemic1011hypoglycemic1017A drug which lowers the blood glucose level.myocardiotonic1130A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.myorelaxant1134pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.prostaglandin secretor1256stimulant1329tachycardic1345A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.teratogenic1347A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect.vasodilator1413A drug used to cause dilation of the blood vessels.