Analyte Name

Benfotiamine-d5

CAS Number

1331669-97-6

Molecular Formula

C19 D5 H18 N4 O6 P S

Molecular Weight

471.479

Accurate Mass

471.139

SMILES

[2H]c1c([2H])c([2H])c(C(=O)S\C(=C(\C)/N(Cc2cnc(C)nc2N)C=O)\CCOP(=O)(O)O)c([2H])c1[2H]

InChI

InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-/i3D,4D,5D,6D,7D

IUPAC

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] 2,3,4,5,6-pentadeuteriobenzenecarbothioate

Unlabelled CAS Number

22457-89-2

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat