Analyte Name

Methyl Pralatrexate

CAS Number

1548618-62-7

Molecular Formula

C24 H25 N7 O5

Molecular Weight

491.4992

Accurate Mass

491.1917

SMILES

NC1=NC(N)=NC2=C1N=C(CC(CC#C)C3=CC=C(C(N[C@@H](CCC(OC)=O)C(O)=O)=O)C=C3)C=N2

InChI

InChI=1S/C24H25N7O5/c1-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(33)29-17(23(34)35)9-10-18(32)36-2/h1,5-8,12,15,17H,4,9-11H2,2H3,(H,29,33)(H,34,35)(H4,25,26,27,30,31)/t15?,17-/m0/s1

IUPAC

(2S)-2-[[4-[1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]-5-methoxy-5-oxo-pentanoic acid

Country of Origin

CANADA

Product Format

Neat