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Oxythiamine Hydrochloride

CAT: 0024-sc-286626ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-286626ASize:25 g
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CAS Number
136-16-3

Chemical Information

Oxythiamine

Oxythiamine(1+) is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.

CAS Number136-16-3
PubChem CID8682
IUPAC Name5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one
Molecular FormulaC12H16N3O2S+
Molecular Weight266.34
XLogP0.1
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge1
Complexity395
SMILES
CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO
InChI
InChI=1S/C12H15N3O2S/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/p+1
InChIKey
SRDGSXVLAVRBLU-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Oxythiamine
CAS: 136-16-3
CID: 8682
Formula: C12H16N3O2S+
MW: 266.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.34
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass266.09632294
Monoisotopic Mass266.09632294
Topological Polar Surface Area93.8 Ų
Heavy Atom Count18
Formal Charge1
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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