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Substance Name: Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester)
RN: 51920-69-5
InChIKey: OATHBXHOFCAEDJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H27-N7-O6

Molecular Weight

  • 521.5313
 
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Names and Synonyms

Synonyms

  • 7-(3-N-Methylisonicotinoyloxyethylamino)-2-(hydroxypropyl)theophylline isonicotinate
  • 7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinate

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 51920-69-5

System Generated Number

  • 0051920695

Structure Descriptors

InChI

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

InChIKey

OATHBXHOFCAEDJ-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN(C)CCOC(=O)c3ccncc3)OC(=O)c4ccncc4

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 460mg/kg (460mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 634, 1973.