loading...| Preferred Name | tofacitinib citrate | |
| Synonyms |
Tasocitinib citrate CP-690,550-10 Xeljanz 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate |
|
| Definitions |
A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_71197 |
|
| alternative term |
Tasocitinib citrate CP-690,550-10 Xeljanz 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate |
|
| bearer of | ||
| charge |
0 |
|
| database_cross_reference |
CAS:540737-29-9 Patent:WO2005105146 KEGG:D09783 Patent:WO2005063251 PMID:21105711 Patent:US2003130292 Reaxys:11610699 |
|
| definition |
A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. |
|
| formula |
C22H28N6O8 |
|
| has part | ||
| has_exact_synonym |
3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
Tasocitinib citrate CP-690,550-10 Xeljanz |
|
| id |
CHEBI:71197 |
|
| in_subset | ||
| inchi |
InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1 |
|
| inchikey |
SYIKUFDOYJFGBQ-YLAFAASESA-N |
|
| label |
tofacitinib citrate |
|
| mass |
504.49310 |
|
| monoisotopicmass |
504.19686 |
|
| notation |
CHEBI:71197 |
|
| overlaps | ||
| prefLabel |
tofacitinib citrate |
|
| RO_0000087 | ||
| smiles |
OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |
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| subClassOf |