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Substance Name: Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)-2-hydroxypropyl)-
RN: 62401-99-4
InChIKey: RAIKCYJJZHHHNG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H23-N5-O6

Molecular Weight

  • 391.3819
 
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Names and Synonyms

Synonyms

  • 5-26-14-00055 (Beilstein Handbook Reference)
  • 7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)-2-hydroxypropyl)theophylline
  • BRN 1189557
  • D 4933

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 62401-99-4

System Generated Number

  • 0062401994

Structure Descriptors

InChI

1S/C17H21N5O6/c1-21-15-14(16(27)20-17(21)28)22(8-19-15)7-12(25)5-18-6-13(26)9-2-10(23)4-11(24)3-9/h2-4,8,12-13,18,23-26H,5-7H2,1H3,(H,20,27,28)

InChIKey

RAIKCYJJZHHHNG-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)[nH]c1=O)n(cn2)CC(CNCC(c3cc(cc(c3)O)O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 127mg/kg (127mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.