Pemetrexed Disodium Heptahydrate

Analyte Name

Pemetrexed disodium heptahydrate

CAS Number

357166-29-1

Molecular Formula

C20 H19 N5 O6 . 2 Na . 7 H2 O

Molecular Weight

597.48

Accurate Mass

597.187

SMILES

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

InChI

, , , , , , /h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29), /p-2/t13-, , 7*1H2/q, , , /m0........./s1, , , , , , , InChI=1S/C20H21N5O6.2Na.7H2O/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*+1, , ,

IUPAC

disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrate

Alternate CAS Number

Anhydrous free acid: 137281-23-3

Storage Temperature

+5°C

Shipping Temperature

Room Temperature

Country of Origin

GERMANY

Tariff Code

29335995

Product Format

Neat