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Substance Name: Theophylline, 7-(2-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)ethyl)-
RN: 73908-76-6
InChIKey: HQMLFJNSQUJCAE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H21-N5-O4

Molecular Weight

  • 359.3839
 
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Names and Synonyms

Synonyms

  • 5-26-14-00011 (Beilstein Handbook Reference)
  • 7-(2-((2-Hydroxy-2-(p-hydroxyphenyl)ethyl)amino)ethyl)theophylline
  • BRN 1231244
  • D 469

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 73908-76-6

System Generated Number

  • 0073908766

Structure Descriptors

InChI

1S/C17H21N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(10-19-15)8-7-18-9-13(24)11-3-5-12(23)6-4-11/h3-6,10,13,18,23-24H,7-9H2,1-2H3

InChIKey

HQMLFJNSQUJCAE-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)cc3)c2C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 210mg/kg (210mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.