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Substance Name: Theophylline, 8-(4-hydroxybutyl)-
RN: 35873-44-0
InChIKey: NIAMBTSPHJKHDH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H16-N-O3

Molecular Weight

  • 252.2724
 
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Names and Synonyms

Synonyms

  • 8-(4-Hydroxybutyl)theophylline
  • Xanthine, 1,3-dimethyl-8-(4-hydroxybutyl)-

Systematic Name

  • Theophylline, 8-(4-hydroxybutyl)-

Registry Numbers

CAS Registry Number

  • 35873-44-0

System Generated Number

  • 0035873440

Structure Descriptors

InChI

1S/C11H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)12-7(13-9)5-3-4-6-16/h16H,3-6H2,1-2H3,(H,12,13)

InChIKey

NIAMBTSPHJKHDH-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2nc(CCCCO)[nH]c2C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 750mg/kg (750mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.