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Substance Name: Oxythiamine
RN: 582-36-5
UNII: WZJ9E9JTCY
InChIKey: RNUAEUWXRHCGKX-UHFFFAOYSA-N

Note

  • Thiamine antagonist, antimetabolite.

Molecular Formula

  • C12-H16-N3-O2-S.Cl

Molecular Weight

  • 301.796
 
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Names and Synonyms

Name of Substance

  • Oxythiamine

Synonyms

  • 4-Hydroxythiamine
  • EINECS 209-483-4
  • Hydroxythiamine
  • NSC 56348
  • Oxythiamine chloride
  • UNII-WZJ9E9JTCY

Systematic Names

  • 5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride
  • Thiazolium, 3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride (8CI)(9CI)

Registry Numbers

CAS Registry Number

  • 582-36-5

FDA UNII

  • WZJ9E9JTCY

System Generated Number

  • 0000582365

Molecular Formulas

Molecular Formula

  • C12-H16-N3-O2-S.Cl

Molecular Formula Fragments

  • C12-H16-N3-O2-S
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C12H15N3O2S.ClH/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;1H

InChIKey

RNUAEUWXRHCGKX-UHFFFAOYSA-N

Smiles

[n+]1(c(c(CCO)sc1)C)Cc1c(nc(C)[nH]c1)=O.[ClH-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -3.750 (none)   EST
Atmospheric OH Rate Constant 9.99E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.