2-(alpha-Hydroxybenzyl)thiamine chloride

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;trihydrate;hydrochloride

Also Known As: 2-(alpha-Hydroxybenzyl)thiamine chloride|Sid 769096|3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium chloride hydrochloride hydrate(1:1:1:3)|Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-2-(hydroxyphenylmethyl)-4-methyl-, chloride, monohydrochloride, trihydrate, (+-)-|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride trihydrate hydrochloride|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol,chloride,trihydrate,hydrochloride|5-(2-Hydroxyethyl)-2-[hydroxy(phenyl)methyl]-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride--hydrogen chloride--water (1/1/1/3)

Molecular Formula	C19H30Cl2N4O5S
Molecular Weight	496.1314 g/mol
LogP	-3.35886
Topological Polar Surface Area	127.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	10
Rotatable Bonds	6
Exact Mass	496.1314
Monoisotopic Mass	496.1314
Heavy Atoms	31
Complexity	438.0

Chemical Identifiers

CAS Number	67013-64-3
SMILES	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C3=CC=CC=C3)O)CCO.O.O.O.Cl.[Cl-]
InChIKey	RHNQTKMBTPCWAP-UHFFFAOYSA-M