Thiamine hydrochloride phosphate-d3

Analyte Name

Thiamine hydrochloride phosphate pyrimidin-methyl-d3

Molecular Formula

C12 D3 H15 N4 O4 P S . Cl . H Cl

Molecular Weight

420.27

Accurate Mass

419.043

SMILES

Cl.[Cl-].[2H]C([2H])([2H])c1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1

InChI

InChI=1S/C12H17N4O4PS.2ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);2*1H/i2D3;;

IUPAC

2-[3-[[4-amino-2-(trideuteriomethyl)pyrimidin-5-yl]methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;hydrochloride

Alternate CAS Number

Free base: 10023-48-0

Unlabelled CAS Number

16028-14-1

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat

Purity

>95% (HPLC)