Theophylline

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Systematic / IUPAC Name: 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione

ID: Reference2

Other Names: 1,3-Dimethylxanthine;
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-;
1,3-Dimethyl-7H-purine-2,6-dione;
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine;
2,6-Dihydroxy-1,3-dimethylpurine ; more

Formula: C7H8N4O2

Class: Endogenous Metabolites Therapeutics/Prescription Drugs

Spectral Data

Theophylline mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 8
No. of Spectra 907
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; APCI
Analyzers FT
Last Modification 1/14/2015 3:48:11 PM
View Mass Spec Data > >

Identificators

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)
InChI Key ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Canonical SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2
CAS 58559
Splash
Other Names 1,3-Dimethylxanthine;
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-;
1,3-Dimethyl-7H-purine-2,6-dione;
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine;
2,6-Dihydroxy-1,3-dimethylpurine;
Purine-2,6(1H,3H)-dione, 1,3-dimethyl-;
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-;
1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione;
1,3-Dimethyl-1,3,7-trihydropurine-2,6-dione;
1,3-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;
Elixophyllin;
Theolair;
Theophyllin;
Respbid;
Theocin;
Uniphyl;
Nuelin;
Aerolate;
Bronkodyl;
Synophylate;
Theovent;
Theobid;
Slo-Phyllin;
Pseudotheophylline;
Elixophylline;
Liquophylline;
Accurbron;
Armophylline;
Doraphyllin;
Elixicon;
Euphylong;
Lanophyllin;
Maphylline;
Medaphyllin;
Optiphyllin;
Parkophyllin;
Sustaire;
Teofyllamin;
Theacitin;
Theocontin;
Theograd;
Uniphyllin;
Xantivent;
Austyn;
Elixex;
Solosin;
Teolair;
Theofol;
Theolix;
Acet-theocin;
Somophyllin-T;
Constant-T;
Quibron-T;
Slo-Bid;
Aquaphyllin;
Duraphyl;
Theochron;
Theospan;
Asmax;
Theal tablets;
Somophyllin-DF;
Bronkodyl SR;
Spophyllin retard;
Theoclair-SR;
Choledyl SA;
Theostat 80;
Elixomin;
Teofilina;
Theolixir;
Theophyl;
Theostat;
Xanthium;
Theopek;
Theophylline-SR;
Pro-vent;
Somophyllin-CRT;
Theolair-SR;
Theophyl-SR;
Uni-Dur;
Theo-Dur;
Quibron-T/SR T-Phyl;
Labid;
Tefamin;
Labophylline;
Theophyline;
Uniphylline;
Aerobin;
Bronkotabs;
Lasma;
Mudrane;
Theodel;
Theokin;
Theonite;
Asbron;
Hylate;
Unifyl;
Afonilum retard;
Theo-organidin;
Theo 24;
Theona P;
Nuelin SA;
Bronchodid duracap;
Bronchoretard;
Cetraphylline;
Duraphyllin;
Afonilum;
Bilordyl;
Diffumal;
Egifilin;
Etheophyl;
Physpan;
Pulmidur;
Quadrinal;
Talotren;
Teonova;
Teosona;
Theoclear;
Theodrip;
Theoplus;
Theotard;
Pulmo-Timelets;
Bronchoparat;
Euphylline;
Theodur G (TN);
Teocen 200;
Quibron-T/SR

In Other Databases

Wikipedia Theophylline
DrugBank APRD00082
WebBook 517913711; 1368280974; 2703747800
KEGG C07130; D00371
ChemSpider 2068
ChEMBL CHEMBL190
ChEBI CHEBI:28177
HMDb HMDB01889
PubChem 2153
ChemIDPlus 000058559; 000317340; 008048393; 005634344; 010885548; 005634388; 003485823; 057533876; 032156802; 095646609