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Substance Name: Nestifylline [INN]
RN: 116763-36-1
UNII: 52915ASM3D
InChIKey: HIQUBRAKVZRBRW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-N4-O2-S2

Molecular Weight

  • 298.3896
 
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Names and Synonyms

Name of Substance

  • ABC 99
  • Nestifylline [INN]

Synonyms

  • 3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione
  • 7-(1,3-Dithiolan-2-ylmethyl)-1,3-dimethylxanthine
  • 7-(1,3-Dithiolan-2-ylmethyl)theophylline
  • ABC 99
  • BRN 5983875
  • Nestifilina
  • Nestifilina [INN-Spanish]
  • Nestifylline
  • Nestifyllinum
  • Nestifyllinum [INN-Latin]
  • UNII-52915ASM3D

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-
  • 1H-Purine-2,6-dione, 7-(1,3-dithiolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-
  • 7-(1,3-Dithiolan-2-ylmethyl)theophylline

Registry Numbers

CAS Registry Number

  • 116763-36-1

FDA UNII

  • 52915ASM3D

System Generated Number

  • 0116763361

Structure Descriptors

InChI

1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

InChIKey

HIQUBRAKVZRBRW-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC3SCCS3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 534mg/kg (534mg/kg)   Drugs under Experimental and Clinical Research. Vol. 16, Pg. 263, 1990.
mouse LD50 oral 1200mg/kg (1200mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 24, Pg. 635, 1989.
rat LD50 intraperitoneal 457mg/kg (457mg/kg)   Drugs under Experimental and Clinical Research. Vol. 16, Pg. 263, 1990.
rat LD50 oral 1835mg/kg (1835mg/kg)   United States Patent Document. Vol. #4868186,