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Substance Name: Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)-2-methylpropyl)-
RN: 62401-88-1
InChIKey: PHVYSYOGPWMPTC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H25-N5-O5

Molecular Weight

  • 403.4365
 
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Names and Synonyms

Synonyms

  • 5-26-14-00035 (Beilstein Handbook Reference)
  • 7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)-2-methylpropyl)theophylline
  • BRN 0865017
  • D 4959

Systematic Name

  • Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)-2-methylpropyl)-

Registry Numbers

CAS Registry Number

  • 62401-88-1

System Generated Number

  • 0062401881

Structure Descriptors

InChI

1S/C19H25N5O5/c1-11(7-20-8-15(27)12-4-13(25)6-14(26)5-12)9-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h4-6,10-11,15,20,25-27H,7-9H2,1-3H3

InChIKey

PHVYSYOGPWMPTC-UHFFFAOYSA-N

Smiles

CC(CNCC(c1cc(cc(c1)O)O)O)Cn2cnc3c2c(=O)n(c(=O)n3C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 60mg/kg (60mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.