Analyte Name

N-Acetyl Sitagliptin-d3

CAS Number

1795785-80-6

Molecular Formula

C18H13D3F6N5O2

Molecular Weight

452.37

Accurate Mass

452.1475

SMILES

FC1=CC(C[C@@H](NC(C([2H])([2H])[2H])=O)CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=C(F)C=C1F

InChI

InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1/i1D3

IUPAC

2,2,2-trideuterio-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]acetamide

Unlabelled CAS Number

1379666-94-0

SIL Type

Deuterium

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled; API

Product Format

Neat