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Oxythiamine chloride HCl

CAT: 0013-GTR19208770-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19208770-01Size:1 ml x 10 mM (in DMSO)
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Description
Oxythiamine chloride HCl is a thiamine antimetabolite converted to oxythiamine pyrophosphate, a transketolase inhibitor. It suppresses cancer cell proliferation by impairing nucleic acid synthesis and has demonstrated in vivo antitumor efficacy, including inducing cell cycle arrest and apoptosis in adenocarcinoma models.
CAS Number
614-05-1
Field of Research
Cell Biology, Metabolism Research
Purity
99.79% (May vary between batches)
Smiles
[Cl-].Cl.O=C1NC (=NC=C1C[N+]2=CSC (=C2C) CCO) C
Molecular Formula
C12H17Cl2N3O2S
Molecular Weight
338.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Thiazolium, 3-((1,6-dihydro-2-methyl-6-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)

Oxythiamine chloride hydrochloride is a hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine chloride.

CAS Number614-05-1
PubChem CID101796
IUPAC Name5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chloride;hydrochloride
Molecular FormulaC12H17Cl2N3O2S
Molecular Weight338.3
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity395
SMILES
CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.Cl.[Cl-]
InChI
InChI=1S/C12H15N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3;2*1H
InChIKey
HGYQKVVWNZFPJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thiazolium, 3-((1,6-dihydro-2-methyl-6-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)
CAS: 614-05-1
CID: 101796
Formula: C12H17Cl2N3O2S
MW: 338.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass337.0418534
Monoisotopic Mass337.0418534
Topological Polar Surface Area93.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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