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Substance Name: Theophylline, 7-(3-(4-(p-fluorobenzoyl)piperidino)-2-hydroxypropyl)-
RN: 86071-01-4
InChIKey: ZXQATPZVUGMLSH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H26-F-N5-O4

Molecular Weight

  • 443.4764
 
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Names and Synonyms

Synonyms

  • 7-(3-(4-(p-Fluorobenzoyl)piperidino)-2-hydroxypropyl)theophyllin
  • 7-(3-(4-(p-Fluorobenzoyl)piperidino)-2-hydroxypropyl)theophyllin [German]
  • 7-(3-(4-(p-Fluorobenzoyl)piperidino)-2-hydroxypropyl)theophylline
  • Sgd 145 80

Systematic Names

  • 1H-Purine-2,6-dione, 7-(3-(4-(4-fluorobenzoyl)-1-piperidinyl)-2-hydroxypropyl)-3,7-dihydro-1,3-dimethyl-
  • Theophylline, 7-(3-(4-(p-fluorobenzoyl)piperidino)-2-hydroxypropyl)-

Registry Numbers

CAS Registry Number

  • 86071-01-4

System Generated Number

  • 0086071014

Structure Descriptors

InChI

1S/C22H26FN5O4/c1-25-20-18(21(31)26(2)22(25)32)28(13-24-20)12-17(29)11-27-9-7-15(8-10-27)19(30)14-3-5-16(23)6-4-14/h3-6,13,15,17,29H,7-12H2,1-2H3

InChIKey

ZXQATPZVUGMLSH-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN3CCC(CC3)C(=O)c4ccc(cc4)F)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 135mg/kg (135mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: ATAXIA
Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 1, 1984.
mouse LD50 oral > 1gm/kg (1000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: ATAXIA
Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 1, 1984.