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Substance Name: Theophylline, 7-(3-((3,4-dihydroxybenzoylmethyl)amino)propyl)-
RN: 62402-12-4
InChIKey: SGFBKNIBLBAVQW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H21-N5-O5

Molecular Weight

  • 387.3939
 
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Names and Synonyms

Synonyms

  • 5-26-14-00027 (Beilstein Handbook Reference)
  • 7-(3-((3,4-Dihydroxybenzoylmethyl)amino)propyl)theophylline
  • BRN 1183778
  • D 2923

Systematic Name

  • Theophylline, 7-(3-((3,4-dihydroxybenzoylmethyl)amino)propyl)-

Registry Numbers

CAS Registry Number

  • 62402-12-4

System Generated Number

  • 0062402124

Structure Descriptors

InChI

1S/C18H21N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)7-3-6-19-9-14(26)11-4-5-12(24)13(25)8-11/h4-5,8,10,19,24-25H,3,6-7,9H2,1-2H3

InChIKey

SGFBKNIBLBAVQW-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNCC(=O)c3ccc(c(c3)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1750mg/kg (1750mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.