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Substance Name: Theophylline, 7-(2-(benzylsulfinyl)ethyl)-
RN: 3810-41-1
InChIKey: VALLJNKYTHDMRQ-UHFFFAOYSA-N

Molecular Formula

  • C16-H18-N4-O3-S

Molecular Weight

  • 346.409
 
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Names and Synonyms

Synonyms

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((phenylmethyl)sulfinyl)ethyl)-
  • 4-26-00-02362 (Beilstein Handbook Reference)
  • 7-(2-(Benzylsulfinyl)ethyl)theophylline
  • BRN 0341322
  • T33

Systematic Name

  • Theophylline, 7-(2-(benzylsulfinyl)ethyl)-

Registry Numbers

CAS Registry Number

  • 3810-41-1

System Generated Number

  • 0003810411

Structure Descriptors

InChI

1S/C16H18N4O3S/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)8-9-24(23)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

VALLJNKYTHDMRQ-UHFFFAOYSA-N

Smiles

n1(cnc2n(c(n(c(c12)=O)C)=O)C)CC[S@@](=O)Cc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 450mg/kg (450mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: EXCITEMENT
Archivum Immunologiae et Therapiae Experimentalis. Vol. 10, Pg. 141, 1962.