Analyte Name

Plevitrexed

CAS Number

153537-73-6

Molecular Formula

C26 H25 F N8 O4

Molecular Weight

532.53

Accurate Mass

532.1983

SMILES

CC1=NC(=O)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCc4nnn[nH]4)C(=O)O)c(F)c3)c(C)cc2N1

InChI

InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

IUPAC

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(1H-tetrazol-5-yl)butanoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat