Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Theophylline, 7-(4-((3-(3,4-dihydroxyphenyl)-2-propyl)amino)butyl)-
RN: 62401-70-1
InChIKey: QWRIAOHTPJETEM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H27-N5-O4

Molecular Weight

  • 401.4643
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 5-26-14-00033 (Beilstein Handbook Reference)
  • 7-(4-((3-(3,4-Dihydroxyphenyl)-2-propyl)amino)butyl)theophylline
  • BRN 1231993
  • D 978

Systematic Name

  • Theophylline, 7-(4-((3-(3,4-dihydroxyphenyl)-2-propyl)amino)butyl)-

Registry Numbers

CAS Registry Number

  • 62401-70-1

System Generated Number

  • 0062401701

Structure Descriptors

InChI

1S/C20H27N5O4/c1-13(10-14-6-7-15(26)16(27)11-14)21-8-4-5-9-25-12-22-18-17(25)19(28)24(3)20(29)23(18)2/h6-7,11-13,21,26-27H,4-5,8-10H2,1-3H3

InChIKey

QWRIAOHTPJETEM-UHFFFAOYSA-N

Smiles

CC(Cc1ccc(O)c(O)c1)NCCCCn2cnc3N(C)C(=O)N(C)C(=O)c23

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 460mg/kg (460mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.