N3PT

CAT: 0013-GTR19153796-03Size: 1 gDry Ice: NoHazardous: No

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CAT#:0013-GTR19153796-03Size:1 g

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Description

N3PT (N3-pyridyl thiamine) is a potent and selective transketolase (TK) inhibitor (IC50= 22 nM for Apo-TK) both in vitro and in vivo.

CAS Number

13860-66-7

Purity

>98%

Smiles

CC1=C (CCO) SC=[N+]1CC2=CC=C (C) N=C2N.[H]Cl.[Cl-]

Molecular Formula

C13H19Cl2N3OS

Molecular Weight

336.2805

Notes

For research use only.

Chemical Information

3-((2-Amino-6-methylpyridin-3-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride

CAS Number	13860-66-7
PubChem CID	66970987
IUPAC Name	2-[3-[(2-amino-6-methyl-3-pyridinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
Molecular Formula	C13H19Cl2N3OS
Molecular Weight	336.3
Topological Polar Surface Area	91.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	267

SMILES

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

InChI

InChI=1S/C13H18N3OS.2ClH/c1-9-3-4-11(13(14)15-9)7-16-8-18-12(5-6-17)10(16)2;;/h3-4,8,17H,5-7H2,1-2H3,(H2,14,15);2*1H/q+1;;/p-1

InChIKey

ZLGKCAQWOASSTP-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 13860-66-7

CID: 66970987

Formula: C13H19Cl2N3OS

MW: 336.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	336.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	335.0625888
Monoisotopic Mass	335.0625888
Topological Polar Surface Area	91.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes