Analyte Name

(3S,4S)-Tofacitinib-d3

Molecular Formula

C16 D3 H17 N6 O

Molecular Weight

315.388

Accurate Mass

315.189

SMILES

[2H]C([2H])([2H])N([C@@H]1CN(CC[C@@H]1C)C(=O)C[N+]#[C-])c2ncnc3[nH]ccc23

InChI

InChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/t11-,13+/m0/s1/i3D3

IUPAC

2-isocyano-1-[(3S,4S)-4-methyl-3-[7H-pyrrolo[2,3-d]pyrimidin-4-yl(trideuteriomethyl)amino]piperidin-1-yl]ethanone

Unlabelled CAS Number

1092578-47-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat