Product Code

TRC-U800077

Product Format

Neat

Molecular Formula

C17 D2 H17 F3 15N N5 O

Molecular Weight

383.373

Product Categories

TRC, Stable isotopes

Product Type

Stable Isotope Labelled

Unlabelled CAS Number

1310726-60-3

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

Upadacitinib-D2,15N

Molecular Formula

C17 D2 H17 F3 15N N5 O

Molecular Weight

383.373

Accurate Mass

383.167

SMILES

[2H]C([2H])([15NH]C(=O)N1C[C@@H](CC)[C@H](C1)c2cnc3cnc4[nH]ccc4n23)C(F)(F)F

InChI

InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1/i9D2,24+1

IUPAC

(3S,4R)-N-(1,1-dideuterio-2,2,2-trifluoroethyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-(15N)carboxamide

Unlabelled CAS Number

1310726-60-3

SIL Type

Deuterium, Nitrogen

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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Upadacitinib-D2,15N

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