Basic information
- CAS
582-36-5- Standard SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1.[Cl-]- InChIKey
RNUAEUWXRHCGKX-UHFFFAOYSA-N- Molecular formula
- C12H16ClN3O2S
- Average molar mass
- 301.79 g/mol
- Monoisotopic mass
- 301.0651756
Overview
Oxythiamine chloride is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).
Names & identifiers
- Preferred name
- Hydroxythiamine
- IUPAC
- 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride
- English name
- 5-(2-hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride
- Molecular formula
- C12H16ClN3O2S
- Molecular weight
- 301.79234
Names & synonyms
HydroxythiamineOxythiamine chloride582-36-54-HydroxythiamineOxythiamine (chloride)WZJ9E9JTCY5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chlorideNSC-56348Thiazolium,3-[(3,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chlorideUNII-WZJ9E9JTCYEINECS 209-483-4
Show more names
Thiamine 4-Hydroxy5-[[5-(2-hydroxyethyl)-4-methyl-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride
NSC 56348OXYTHIAMINE [MI]SCHEMBL244784SCHEMBL244785orb2565599SCHEMBL15065461CHEBI:78246DTXSID001365893
Properties
Computed structural properties
- Topological polar surface area
- 93.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- FDA UNII
- 9 E9JTCY · WZJ9E9JTCY
Chemistry & industry
Applications
UsesOxythiamine (Hydroxythiamine) chloride, an analogue of anti-metabolite, can suppress the non-oxidative synthesis of ribose and induce cell apoptosis. Oxythiamine is a thiamine antagonist and inhibits transketolase (TK). Oxythiamine chloride inhibits cancer cell apoptosis and inhibits cell proliferation[1][2][3].
Suppliers2 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: A organic chloride salt having oxythiamine as the counterion.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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