Analyte Name

Pemetrexed L-Glutamic Acid Trisodium Salt-13C5

Molecular Formula

C20¹³C5H25N6Na5O9

Molecular Weight

627.44

Accurate Mass

627.15

SMILES

O=[13C]([13CH2][13CH2][13CH](NC(CC[C@H](NC(C1=CC=C(C=C1)CCC2=CNC(N=C(N3)N)=C2C3=O)=O)C(O[Na])=O)=O)[13C](O[Na])=O)O[Na]

InChI

InChI=1S/C25H28N6O9.3Na/c26-25-30-20-19(22(36)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(35)29-16(24(39)40)7-9-17(32)28-15(23(37)38)8-10-18(33)34;;;/h1-2,4-5,11,15-16H,3,6-10H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H4,26,27,30,31,36);;;/q;3*+1/p-3/t15?,16-;;;/m0.../s1/i8+1,10+1,15+1,18+1,23+1;;;

IUPAC

sodium ((S)-4-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)-4-carboxylatobutanoyl)glutamate-13C5

Unlabelled CAS Number

1265908-59-5

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat