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Substance Name: Theophylline, 7-(2-(N-(4,5-dimethyl-5-hydroxyhexyl)phenethylamino)ethyl)-
RN: 52943-54-1
InChIKey: JHLORYPPELPTBX-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H37-N5-O3

Molecular Weight

  • 455.5993
 
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Names and Synonyms

Synonyms

  • 5-26-14-00008 (Beilstein Handbook Reference)
  • 7-(2-(N-(1,5-Dimethyl-5-hydroxyhexyl)phenethylamino)ethyl)theophylline
  • BRN 1191922

Systematic Name

  • Theophylline, 7-(2-(N-(4,5-dimethyl-5-hydroxyhexyl)phenethylamino)ethyl)-

Registry Numbers

CAS Registry Number

  • 52943-54-1

System Generated Number

  • 0052943541

Structure Descriptors

InChI

1S/C25H37N5O3/c1-19(10-9-14-25(2,3)33)29(15-13-20-11-7-6-8-12-20)16-17-30-18-26-22-21(30)23(31)28(5)24(32)27(22)4/h6-8,11-12,18-19,33H,9-10,13-17H2,1-5H3

InChIKey

JHLORYPPELPTBX-UHFFFAOYSA-N

Smiles

CC(CCCC(C)(C)O)N(CCc1ccccc1)CCn2cnc3c2c(=O)n(c(=O)n3C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 303mg/kg (303mg/kg)   Annales Pharmaceutiques Francaises. Vol. 31, Pg. 751, 1973.