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Substance Name: Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, methiodide
RN: 97194-78-0
InChIKey: XLOSZJWGQSPNAS-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H21-N5-O-S.C-H3-I

Molecular Weight

  • 437.3436
 
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Names and Synonyms

Synonyms

  • 7-(2-(Diethylamino)ethyl)-6-thiotheophylline methiodide
  • M & B 6136

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 97194-78-0

System Generated Number

  • 0097194780

Molecular Formulas

Molecular Formula

  • C13-H21-N5-O-S.C-H3-I

Molecular Formula Fragments

  • C-H3-I
  • C13-H21-N5-O-S
  • COMPONENT

Structure Descriptors

InChI

1S/C13H21N5OS.CH3I/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(20)16(4)13(19)15(11)3;1-2/h9H,5-8H2,1-4H3;1H3

InChIKey

XLOSZJWGQSPNAS-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 14mg/kg (14mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 17, Pg. 196, 1961.
mouse LD50 oral > 420mg/kg (420mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 17, Pg. 196, 1961.