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Substance Name: Theobromine, 8-((2-hydroxyethyl)thio)-
RN: 113512-14-4
InChIKey: ONYAHIBWAGPFSO-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N4-O3-S

Molecular Weight

  • 256.2848
 
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Names and Synonyms

Synonyms

  • 4-26-00-02732 (Beilstein Handbook Reference)
  • 8-((2-Hydroxyethyl)thio)theobromine
  • BRN 0281148

Systematic Name

  • Theobromine, 8-((2-hydroxyethyl)thio)-

Registry Numbers

CAS Registry Number

  • 113512-14-4

System Generated Number

  • 0113512144

Structure Descriptors

InChI

1S/C9H12N4O3S/c1-12-5-6(10-9(12)17-4-3-14)13(2)8(16)11-7(5)15/h14H,3-4H2,1-2H3,(H,11,15,16)

InChIKey

ONYAHIBWAGPFSO-UHFFFAOYSA-N

Smiles

Cn1c2c(=O)[nH]c(=O)n(c2nc1SCCO)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 400mg/kg (400mg/kg) BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Farmakologiya i Toksikologiya Vol. 23, Pg. 118, 1960.