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Substance Name: Tofacitinib citrate [USAN]
RN: 540737-29-9
UNII: O1FF4DIV0D
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N

Note

  • A potent immunosuppressant for the treatment of autoimmune diseases.

Classification Code

  • Treatment of Immunological Disorders

Molecular Formula

  • C16-H20-N6-O.C6-H8-O7

Molecular Weight

  • 504.4972
 

Names and Synonyms

Name of Substance

  • Tofacitinib citrate [USAN]

Synonyms

  • CP-690,550-10
  • CP-690550 citrate
  • CP-690550-10
  • Tasocitinib citrate
  • Tofacitinib citrate
  • UNII-O1FF4DIV0D
  • Xeljanz
  • Xeljanz Xr

Systematic Name

  • 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)- beta-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Registry Numbers

CAS Registry Number

  • 540737-29-9

FDA UNII

  • O1FF4DIV0D

System Generated Number

  • 0540737299

Structure Descriptors

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

Smiles

C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N.OC(=O)CC(O)(CC(=O)O)C(=O)O