Thiamine Benzoate-d5 Hydrochloride

Analyte Name

Thiamine Benzoate-d5 Hydrochloride

Molecular Formula

C19 D5 H16 N4 O2 S . H Cl . Cl

Molecular Weight

446.405

Accurate Mass

445.115

SMILES

Cl.[Cl-].[2H]c1c([2H])c([2H])c(C(=O)OCCc2sc[n+](Cc3cnc(C)nc3N)c2C)c([2H])c1[2H]

InChI

InChI=1S/C19H21N4O2S.2ClH/c1-13-17(8-9-25-19(24)15-6-4-3-5-7-15)26-12-23(13)11-16-10-21-14(2)22-18(16)20;;/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22);2*1H/q+1;;/p-1/i3D,4D,5D,6D,7D;;

IUPAC

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2,3,4,5,6-pentadeuteriobenzoate;chloride;hydrochloride

Unlabelled CAS Number

1052-32-0

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat