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Details

Stereochemistry EPIMERIC
Molecular Formula C16H20N6O2
Molecular Weight 328.369
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Tofacitinib N-Oxide

SMILES

C[C@@H]1CCN(C[C@@H]1[N@+](C)([O-])C2=C3C=CNC3=NC=N2)C(=O)CC#N

InChI

InChIKey=BKXHGXXDZRQCDL-YZQUQHLXSA-N
InChI=1S/C16H20N6O2/c1-11-5-8-21(14(23)3-6-17)9-13(11)22(2,24)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+,22?/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H20N6O2
Molecular Weight 328.369
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 2 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:59:32 GMT 2023
Edited
by admin
on Sat Dec 16 18:59:32 GMT 2023
Record UNII
VW58ZD3YDU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Tofacitinib N-Oxide
Common Name English
(3R,4R)-4-Methyl-3-(methyloxido-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile
Systematic Name English
1-Piperidinepropanenitrile, 4-methyl-3-(methyloxido-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)-
Common Name English
CP-690550N-Oxide
Common Name English
Code System Code Type Description
FDA UNII
VW58ZD3YDU
Created by admin on Sat Dec 16 18:59:32 GMT 2023 , Edited by admin on Sat Dec 16 18:59:32 GMT 2023
PRIMARY
PUBCHEM
134786206
Created by admin on Sat Dec 16 18:59:32 GMT 2023 , Edited by admin on Sat Dec 16 18:59:32 GMT 2023
PRIMARY
CAS
2028267-73-2
Created by admin on Sat Dec 16 18:59:32 GMT 2023 , Edited by admin on Sat Dec 16 18:59:32 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY