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Substance Name: Caffeine, 8-mercapto-
RN: 1790-74-5
InChIKey: PBFGLXCHNDQITC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H10-N4-O2-S

Molecular Weight

  • 226.259
 
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Names and Synonyms

Synonyms

  • 1H-Purine-2,6-dione, 3,7,8,9-tetrahydro-1,3,7-trimethyl-8-thioxo-
  • 8-Mercaptocaffeine

Systematic Name

  • Caffeine, 8-mercapto-

Registry Numbers

CAS Registry Number

  • 1790-74-5

System Generated Number

  • 0001790745

Structure Descriptors

InChI

1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)

InChIKey

PBFGLXCHNDQITC-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=O)=O)n(C)c(n2)S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1272mg/kg (1272mg/kg) BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

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