Molecular Identity
thiamine
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
PubChem CID: 1130
Thiamine(1+) is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+).
2D Structure
Properties
C12H17N4OS+
Molecular Formula
265.36
Molecular Weight
g/mol
265.1123
Exact Mass
Da
1
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
268
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
thiaminethiaminAneurinAntiberiberi factorBetaxinthiaminiumBewonthiamine(1+) ionBetabionThiaminalTrophiteVinothiamLixa-betaVetalin S3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to thiamine
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