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Substance Name: Diisobutylaminobenzoyloxypropyl theophylline
RN: 102288-42-6
UNII: 25738T7F7B
InChIKey: SQBWCQROZHGTAU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H35-N5-O4

Molecular Weight

  • 469.5825
 
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Names and Synonyms

Name of Substance

  • Diisobutylaminobenzoyloxypropyl theophylline

Synonyms

  • 5-26-14-00052 (Beilstein Handbook Reference)
  • 7-(beta-Benzoyloxy-gamma-diisobutylaminopropyle)-theophylline
  • 7-(beta-Benzoyloxy-gamma-diisobutylaminopropyle)-theophylline [French]
  • 7-(N-Diisobutyl-beta-benzoyloxyaminopropyl)theophylline
  • BRN 0596893
  • TH-24
  • UNII-25738T7F7B

Systematic Name

  • Theophylline, 7-(3-(diisobutylamino)-2-hydroxypropyl)-, benzoate

Registry Numbers

CAS Registry Number

  • 102288-42-6

FDA UNII

  • 25738T7F7B

System Generated Number

  • 0102288426

Structure Descriptors

InChI

1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3

InChIKey

SQBWCQROZHGTAU-UHFFFAOYSA-N

Smiles

CC(C)CN(CC(C)C)CC(Cn1cnc2c1c(=O)n(c(=O)n2C)C)OC(=O)c3ccccc3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1680mg/kg (1680mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 56(4), Pg. 180S, 1960.