loading...| Preferred Name |
theophylline |
|
| Synonyms |
Respbid 1,3-Dimethylxanthine Theolair 1,3-dimethyl-7H-purine-2,6-dione Theo-Dur theophylline anhydrous Elixophyllin Theophyllin Uniphyl Theophylline THEOPHYLLINE 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione theophylline |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_28177 |
|
| alternative label |
Respbid 1,3-Dimethylxanthine Theolair 1,3-dimethyl-7H-purine-2,6-dione Theo-Dur theophylline anhydrous Elixophyllin Theophyllin Uniphyl Theophylline THEOPHYLLINE 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione theophylline |
|
| charge |
0 |
|
| database_cross_reference |
PMID:14517178 PMID:11950649 PMID:21467671 CAS:58-55-9 Beilstein:13463 PMID:21834615 PMID:16651698 PMID:15005370 PMID:10796631 PMID:22770225 PMID:22981724 PMID:15356646 PMID:22909172 PMID:15902964 Reaxys:13463 PMID:17130682 PMID:9256615 PMID:22702215 PMID:15908149 PMID:14988770 Wikipedia:Theophylline PMID:22377744 PMID:15483348 PMID:15042504 PMID:11949272 PMID:12836095 PMID:8730732 PMID:7767539 PMID:18800032 PMID:21796703 PDBeChem:TEP DrugBank:DB00277 PMID:22771369 PMID:16930490 PMID:22915350 PMID:19888960 PMID:15739418 PMID:10893702 PMID:17207928 KEGG:C07130 PMID:22541837 PMID:15317832 PMID:18307508 PMID:11261527 PMID:7656958 PMID:15829161 PMID:19727789 PMID:15202575 PMID:11941393 KNApSAcK:C00001510 PMID:14713563 PMID:12531775 VSDB:1801 PMID:11126990 PMID:11826912 PMID:11200776 PMID:7389811 PMID:22836872 PMID:16083514 PMID:7302609 Gmelin:51226 PMID:22541679 PMID:11848250 PMID:11170036 PMID:10921764 Drug_Central:2620 HMDB:HMDB0001889 PMID:19845735 PMID:11408152 PMID:19559058 MetaCyc:CPD-12479 KEGG:D00371 PMID:8960878 PMID:10836323 |
|
| definition |
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. |
|
| formula |
C7H8N4O2 |
|
| has characteristic |
http://purl.obolibrary.org/obo/CHEBI_50846 http://purl.obolibrary.org/obo/CHEBI_85234 http://purl.obolibrary.org/obo/CHEBI_51371 http://purl.obolibrary.org/obo/CHEBI_49103 http://purl.obolibrary.org/obo/CHEBI_71232 http://purl.obolibrary.org/obo/CHEBI_35620 http://purl.obolibrary.org/obo/CHEBI_76946 http://purl.obolibrary.org/obo/CHEBI_50218 http://purl.obolibrary.org/obo/CHEBI_67079 |
|
| has exact synonym |
Theophylline THEOPHYLLINE 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione theophylline |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_50846 http://purl.obolibrary.org/obo/CHEBI_85234 http://purl.obolibrary.org/obo/CHEBI_51371 http://purl.obolibrary.org/obo/CHEBI_49103 http://purl.obolibrary.org/obo/CHEBI_71232 http://purl.obolibrary.org/obo/CHEBI_35620 http://purl.obolibrary.org/obo/CHEBI_76946 http://purl.obolibrary.org/obo/CHEBI_50218 http://purl.obolibrary.org/obo/CHEBI_67079 |
|
| has_alternative_id |
CHEBI:45950 CHEBI:9523 CHEBI:26940 |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
Respbid 1,3-Dimethylxanthine Theolair 1,3-dimethyl-7H-purine-2,6-dione Theo-Dur theophylline anhydrous Elixophyllin Theophyllin Uniphyl |
|
| id |
CHEBI:28177 |
|
| in_subset | ||
| 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 |
|
| label |
theophylline |
|
| mass |
180.16418 |
|
| monoisotopicmass |
180.06473 |
|
| notation |
CHEBI:28177 |
|
| note |
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. |
|
| preferred label |
theophylline |
|
| prefLabel |
theophylline |
|
| smiles |
Cn1c2nc[nH]c2c(=O)n(C)c1=O |
|
| subClassOf |