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Substance Name: Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)butyl)-
RN: 35899-39-9
InChIKey: DMFMRRZRWYTDGW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H25-N5-O5

Molecular Weight

  • 403.436
 
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Names and Synonyms

Synonyms

  • 5-26-14-00031 (Beilstein Handbook Reference)
  • 7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)butyl)theophylline
  • BRN 0904000
  • D 4908

Systematic Name

  • Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)butyl)-

Registry Numbers

CAS Registry Number

  • 35899-39-9

System Generated Number

  • 0035899399

Structure Descriptors

InChI

1S/C19H25N5O5/c1-11(20-9-15(27)12-6-13(25)8-14(26)7-12)4-5-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h6-8,10-11,15,20,25-27H,4-5,9H2,1-3H3

InChIKey

DMFMRRZRWYTDGW-UHFFFAOYSA-N

Smiles

n1(cnc2n(c(n(c(c12)=O)C)=O)C)CC[C@@H](C)NC[C@@H](O)c1cc(cc(c1)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 40mg/kg (40mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.