Analyte Name

Pralatrexate-13C5

Molecular Formula

C18 13C5 H23 N7 O5

Molecular Weight

482.44

Accurate Mass

482.19

SMILES

C#CCC(C1=CC=C(C(N[13C@H]([13C](O)=O)[13CH2][13CH2][13C](O)=O)=O)C=C1)CC2=NC3=C(N)N=C(N)N=C3N=C2

InChI

InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/i8+1,9+1,16+1,17+1,22+1

IUPAC

(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamic-13C5 acid

Unlabelled CAS Number

146464-95-1

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat