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Chemical structure of N3PT

GC36677

N3PT

Also known as 2-[3-[(2-amino-6-methyl-3-pyridinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

N3PT (N3-pyridyl thiamine) is a potent and selective transketolase inhibitor· N3PT is pyrophosphorylated and then binds to transketolase with an Kd value of 22 nM (Apo-TK, transketolase lacking bound thiamine)

ChemicalCAS13860-66-7MW336.28FormulaC13H19Cl2N3OS
CAS number
13860-66-7
Molecular weight
336.28
Formula
C13H19Cl2N3OS
Solubility
DMSO: 2·86 mg/mL (8·50 mM)
InChIKey
ZLGKCAQWOASSTP-UHFFFAOYSA-M
Catalogue number
GC36677
Brand
GLPBIO
Computed properties PubChem CID 66970987 · TPSA 91.3 Ų · H-bond donors 3 · H-bond acceptors 5
TPSA
91.3 Ų
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
20

SMILES CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCO)N.Cl.[Cl-]

Computed descriptors from PubChem (CID 66970987), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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