2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosphate

Thiamine(1+) diphosphate(1-) is an ammonium betaine that is the conjugate base of thiamine(1+) diphosphate arising from the deprotonation of one of the hydroxy groups of the terminal phosphate group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a vitamin B1, an ammonium betaine and a thiamine phosphate. It is a conjugate base of a thiamine(1+) diphosphate. It is a conjugate acid of a thiamine(1+) diphosphate(3-).|The coenzyme form of Vitamin B1 present in many animal tissues. It is a required intermediate in the pyruvate dehydrogenase complex and the ketoglutarate dehydrogenase complex.

Cocarboxylase tetrahydrate recrystallises from aqueous Me2CO. [Wenz et al. Justus Liebigs Ann Chem 618 210 1958, UV: Melnick J Biol Chem 131 615 1939, X-ray: Carlisle & Cook Acta Cryst (B) 25 1359 1969.] The hydrochloride salt has m 242-244o(dec), 241-243o(dec) or 239-240o(dec) and crystallises from aqueous HCl/EtOH, EtOH containing HCl or HCl/Me2CO. [Weijlard J Am Chem Soc 63 1160 1941, Synthesis: Weijlard & Tauber J Am Chem Soc 60 2263 1938, Beilstein 27 III/IV 1777.]

Molecular Weight:424.31
XLogP3:-1.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:8
Exact Mass:424.03714409
Monoisotopic Mass:424.03714409
Topological Polar Surface Area:200
Heavy Atom Count:26
Complexity:565
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes