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Substance Name: Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, dinicotinate (ester)
RN: 47798-98-1
InChIKey: YFKHCTUGRLKLOC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H27-N7-O6

Molecular Weight

  • 521.531
 
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Names and Synonyms

Synonyms

  • 7-(3-(N-Methyl-N-nicotinyloxyethylamino)-2-nicotinyloxypropyl)theophylline
  • 7-(3-(N-Methylnicotinyloxyethylamino)-2-hydroxypropyl)theophylline nicotinate
  • 7-Theophyllineethanol, alpha-(N-methylnicotinoyloxyethylaminomethyl)-, nicotinate (ester)
  • BRN 1201078

Systematic Name

  • Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, dinicotinate (ester)

Registry Numbers

CAS Registry Number

  • 47798-98-1

System Generated Number

  • 0047798981

Structure Descriptors

InChI

1S/C25H27N7O6/c1-29(10-11-37-23(34)17-6-4-8-26-12-17)14-19(38-24(35)18-7-5-9-27-13-18)15-32-16-28-21-20(32)22(33)31(3)25(36)30(21)2/h4-9,12-13,16,19H,10-11,14-15H2,1-3H3

InChIKey

YFKHCTUGRLKLOC-UHFFFAOYSA-N

Smiles

c1c(cccn1)C(=O)O[C@@H](C[N@@](CCOC(=O)c1cnccc1)C)Cn1cnc2n(c(n(c(c12)=O)C)=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 605mg/kg (605mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 634, 1973.