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Substance Name: Theophylline, 7-(3-nicotinamidopropyl)-
RN: 70454-27-2
InChIKey: VPNIXCPSFPGQQX-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H18-N6-O3

Molecular Weight

  • 342.3572
 
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Names and Synonyms

Synonyms

  • 5-26-14-00028 (Beilstein Handbook Reference)
  • 7-(3-Nicotinamidopropyl)theophylline
  • BRN 1174609

Systematic Name

  • Theophylline, 7-(3-nicotinamidopropyl)-

Registry Numbers

CAS Registry Number

  • 70454-27-2

System Generated Number

  • 0070454272

Structure Descriptors

InChI

1S/C16H18N6O3/c1-20-13-12(15(24)21(2)16(20)25)22(10-19-13)8-4-7-18-14(23)11-5-3-6-17-9-11/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,23)

InChIKey

VPNIXCPSFPGQQX-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNC(=O)c3cccnc3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   Farmaco, Edizione Scientifica. Vol. 34, Pg. 284, 1979.
mouse LD50 oral > 1gm/kg (1000mg/kg)   Farmaco, Edizione Scientifica. Vol. 34, Pg. 284, 1979.