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Substance Name: Theophylline, 7-(2-hydroxy-3-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)propyl)-
RN: 62401-96-1
InChIKey: HQNBNESOAWELHK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H23-N5-O5

Molecular Weight

  • 389.4097
 
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Names and Synonyms

Synonyms

  • 5-26-14-00055 (Beilstein Handbook Reference)
  • 7-(2-Hydroxy-3-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)propyl)theophylline
  • BRN 1185658
  • D 3993

Systematic Name

  • Theophylline, 7-(2-hydroxy-3-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)propyl)-

Registry Numbers

CAS Registry Number

  • 62401-96-1

System Generated Number

  • 0062401961

Structure Descriptors

InChI

1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)9-13(25)7-19-8-14(26)11-3-5-12(24)6-4-11/h3-6,10,13-14,19,24-26H,7-9H2,1-2H3

InChIKey

HQNBNESOAWELHK-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CNCC(c3ccc(cc3)O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 165mg/kg (165mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.