Analyte Name

Pemetrexed Tromethamine Amide-d6

Molecular Formula

C28H32D6N6O8

Molecular Weight

592.67

Accurate Mass

592.31

SMILES

O=C(C1=CC=C(CCC2=CNC3=C2C(N=C(N3)N)=O)C=C1)N[C@@H](CCC(NC(C([2H])(O)[2H])(C([2H])(O)[2H])C([2H])(O)[2H])=O)C(OC(C)(C)C)=O

InChI

InChI=1S/C28H38N6O8/c1-27(2,3)42-25(41)19(10-11-20(38)34-28(13-35,14-36)15-37)31-23(39)17-7-4-16(5-8-17)6-9-18-12-30-22-21(18)24(40)33-26(29)32-22/h4-5,7-8,12,19,35-37H,6,9-11,13-15H2,1-3H3,(H,31,39)(H,34,38)(H4,29,30,32,33,40)/t19-/m0/s1/i13D2,14D2,15D2

IUPAC

tert-butyl N2-(4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoyl)-N5-(1,3-dihydroxy-2-(hydroxymethyl-d2)propan-2-yl-1,1,3,3-d4)-L-glutaminate

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat