Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Caffeine, 8-((2-aminoethyl)thio)-, hydrochloride
RN: 6493-25-0
InChIKey: XDSQTJVLFVIROK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H15-N4-O2.Cl-H

Molecular Weight

  • 305.788
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonym

  • 1H-Purine-2,6-dione, 3,7-dihydro-8-((2-aminoethyl)thio)-1,3,7-trimethyl-, hydrochloride

Systematic Name

  • Caffeine, 8-((2-aminoethyl)thio)-, hydrochloride

Registry Numbers

CAS Registry Number

  • 6493-25-0

System Generated Number

  • 0006493250

Molecular Formulas

Molecular Formula

  • C10-H15-N4-O2.Cl-H

Molecular Formula Fragments

  • C10-H15-N4-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C10H15N5O2S.ClH/c1-13-6-7(12-9(13)18-5-4-11)14(2)10(17)15(3)8(6)16;/h4-5,11H2,1-3H3;1H

InChIKey

XDSQTJVLFVIROK-UHFFFAOYSA-N

Smiles

c12c([N+](C)C(=N1)SCCN)c(n(C)c(n2C)=O)=O.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 730mg/kg (730mg/kg)   Pharmaceutical Chemistry Journal Vol. 9, Pg. 234, 1975.