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Substance Name: Theophylline, 7-(3-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)-2-hydroxypropyl)-
RN: 62401-98-3
InChIKey: LQTVHVZTSQRUOC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H23-N5-O6

Molecular Weight

  • 405.4087
 
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Names and Synonyms

Synonyms

  • 5-26-14-00055 (Beilstein Handbook Reference)
  • 7-(3-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)-2-hydroxypropyl)theophylline
  • BRN 1189558
  • D 1977

Systematic Name

  • Theophylline, 7-(3-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)-2-hydroxypropyl)-

Registry Numbers

CAS Registry Number

  • 62401-98-3

System Generated Number

  • 0062401983

Structure Descriptors

InChI

1S/C18H23N5O6/c1-21-16-15(17(28)22(2)18(21)29)23(9-20-16)8-11(24)6-19-7-14(27)10-3-4-12(25)13(26)5-10/h3-5,9,11,14,19,24-27H,6-8H2,1-2H3

InChIKey

LQTVHVZTSQRUOC-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CNCC(c3ccc(c(c3)O)O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 290mg/kg (290mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.