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Substance Name: Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, hydrochloride
RN: 96313-22-3
InChIKey: SMICGDCJGFXMKD-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H21-N5-O-S.Cl-H

Molecular Weight

  • 331.8698
 
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Names and Synonyms

Synonyms

  • 7-(2-(Diethylamino)ethyl)-6-thiotheophylline hydrochloride
  • M & B 6316

Systematic Name

  • Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, hydrochloride

Registry Numbers

CAS Registry Number

  • 96313-22-3

System Generated Number

  • 0096313223

Molecular Formulas

Molecular Formula

  • C13-H21-N5-O-S.Cl-H

Molecular Formula Fragments

  • C13-H21-N5-O-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C13H21N5OS.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(20)16(4)13(19)15(11)3;/h9H,5-8H2,1-4H3;1H

InChIKey

SMICGDCJGFXMKD-UHFFFAOYSA-N

Smiles

CCN(CC)CCn1cnc2c1c(=S)n(c(=O)n2C)C.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 19mg/kg (19mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 17, Pg. 196, 1961.
mouse LD50 oral 228mg/kg (228mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 17, Pg. 196, 1961.