Analyte Name

Pemetrexed L-Glutamyl-L-glutamic Acid

CAS Number

883553-87-5

Molecular Formula

C25 H28 N6 O9

Molecular Weight

556.525

Accurate Mass

556.192

SMILES

NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c[nH]c2N1

InChI

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

IUPAC

(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat