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Substance Name: Theophylline, 7-(5-((3-(3,4-dihydroxyphenyl)-2-propyl)amino)pentyl)-
RN: 62401-71-2
InChIKey: SCDRYNMNXCUFBQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H29-N5-O4

Molecular Weight

  • 415.4911
 
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Names and Synonyms

Synonyms

  • 5-26-14-00036 (Beilstein Handbook Reference)
  • 7-(5-((3-(3,4-Dihydroxyphenyl)-2-propyl)amino)pentyl)theophylline
  • BRN 1232220
  • D 973

Systematic Name

  • Theophylline, 7-(5-((3-(3,4-dihydroxyphenyl)-2-propyl)amino)pentyl)-

Registry Numbers

CAS Registry Number

  • 62401-71-2

System Generated Number

  • 0062401712

Structure Descriptors

InChI

1S/C21H29N5O4/c1-14(11-15-7-8-16(27)17(28)12-15)22-9-5-4-6-10-26-13-23-19-18(26)20(29)25(3)21(30)24(19)2/h7-8,12-14,22,27-28H,4-6,9-11H2,1-3H3

InChIKey

SCDRYNMNXCUFBQ-UHFFFAOYSA-N

Smiles

CC(Cc1ccc(O)c(O)c1)NCCCCCn2cnc3N(C)C(=O)N(C)C(=O)c23

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 405mg/kg (405mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.