5-(γ -Folinoyl)tetrahydrofolate-D4

Analyte Name

5-( Gamma-Folinoyl)tetrahydrofolate-D4

Molecular Formula

C38 D4 H36 N14 O11

Molecular Weight

872.836

Accurate Mass

872.325

SMILES

[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)N2[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC4=C2C(=O)N=C(N)N4)C(=O)O)c([2H])c([2H])c1NCC5=CNC6=NC(=NC(=O)C6=N5)N

InChI

InChI=1S/C38H40N14O11/c39-37-48-29-27(33(58)50-37)45-21(14-43-29)13-41-19-5-1-17(2-6-19)31(56)46-23(35(60)61)9-11-25(53)52-22(16-44-30-28(52)34(59)51-38(40)49-30)15-42-20-7-3-18(4-8-20)32(57)47-24(36(62)63)10-12-26(54)55/h1-8,14,22-24,41-42H,9-13,15-16H2,(H,46,56)(H,47,57)(H,54,55)(H,60,61)(H,62,63)(H3,39,43,48,50,58)(H4,40,44,49,51,59)/t22-,23-,24-/m0/s1/i1D,2D,5D,6D

IUPAC

(2S)-2-[[4-[[(6S)-2-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-8H-pteridin-6-yl)methylamino]-2,3,5,6-tetradeuteriobenzoyl]amino]-4-carboxybutanoyl]-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat