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Substance Name: Theophylline, 7-(2-((3,4-dihydroxybenzoylmethyl)amino)ethyl)-
RN: 16289-61-5
InChIKey: MJONUHGXWMUDTE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H19-N5-O5

Molecular Weight

  • 373.3671
 
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Names and Synonyms

Synonyms

  • 5-26-14-00013 (Beilstein Handbook Reference)
  • 7-(2-((3,4-Dihydroxybenzoylmethyl)amino)ethyl)theophylline
  • BRN 1231709
  • D 472

Systematic Name

  • Theophylline, 7-(2-((3,4-dihydroxybenzoylmethyl)amino)ethyl)-

Registry Numbers

CAS Registry Number

  • 16289-61-5

System Generated Number

  • 0016289615

Structure Descriptors

InChI

1S/C17H19N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,18,23-24H,5-6,8H2,1-2H3

InChIKey

MJONUHGXWMUDTE-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CCNCC(=O)c3ccc(O)c(O)c3)c2C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 197mg/kg (197mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.