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Substance Name: Theophylline, 7-(2-((3-(p-hydroxyphenyl)-2-propyl)amino)ethyl)-
RN: 62401-66-5
InChIKey: IUTSTDHDOQOTLF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H23-N5-O3

Molecular Weight

  • 357.4117
 
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Names and Synonyms

Synonyms

  • 5-26-14-00008 (Beilstein Handbook Reference)
  • 7-(2-((3-(p-Hydroxyphenyl)-2-propyl)amino)ethyl)theophylline
  • BRN 1230012
  • D 487

Systematic Name

  • Theophylline, 7-(2-((3-(p-hydroxyphenyl)-2-propyl)amino)ethyl)-

Registry Numbers

CAS Registry Number

  • 62401-66-5

System Generated Number

  • 0062401665

Structure Descriptors

InChI

1S/C18H23N5O3/c1-12(10-13-4-6-14(24)7-5-13)19-8-9-23-11-20-16-15(23)17(25)22(3)18(26)21(16)2/h4-7,11-12,19,24H,8-10H2,1-3H3

InChIKey

IUTSTDHDOQOTLF-UHFFFAOYSA-N

Smiles

CC(Cc1ccc(O)cc1)NCCn2cnc3N(C)C(=O)N(C)C(=O)c23

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 990mg/kg (990mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.