Pemetrexed ditromethamine

Molecular Weight (g/mol)

669.7

Molecular Formula

C28H43N7O12

InChI

InChI=1S/C20H21N5O6.2C4H11NO3/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;2*5-4(1-6,2-7)3-8/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);2*6-8H,1-3,5H2/t13-;;/m0../s1

InChIKey

HNJZWVKZQZMXHP-GXKRWWSZSA-N

SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O

IUPAC Name

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

Exact Mass (Da)

669.29696983

Monoisotopic Mass (Da)

669.29696983