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Substance Name: Oxyethyltheobromine
RN: 1507-14-8
InChIKey: RXONRYRTUQKSNI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N4-O3

Molecular Weight

  • 224.2188
 
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Names and Synonyms

Results Name

  • Oxyethyltheobromine

Synonyms

  • 1-(2-Hydroxyethyl)-3,7-dimethylxanthine
  • 1-(2-Hydroxyethyl)theobromine
  • 1-(beta-Oxyaethyl)-theobromin
  • 1-(beta-Oxyaethyl)-theobromin [German]
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-(2-hydroxyethyl)-3,7-dimethyl-
  • 4-26-00-02356 (Beilstein Handbook Reference)
  • BRN 0250519
  • Oxyaethyltheobromin
  • Oxyaethyltheobromin [German]
  • Oxyethyltheobromine

Systematic Names

  • 3,7-Dihydro-1-(2-hydroxyethyl)-3,7-dimethyl-1H-purine-2,6-dione (9CI)
  • Theobromine, 1-(2-hydroxyethyl)-

Registry Numbers

CAS Registry Number

  • 1507-14-8

System Generated Number

  • 0001507148

Structure Descriptors

InChI

1S/C9H12N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h5,14H,3-4H2,1-2H3

InChIKey

RXONRYRTUQKSNI-UHFFFAOYSA-N

Smiles

CN1C(=O)N(CCO)C(=O)c2c1ncn2C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 660mg/kg (660mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 601, 1956.
mouse LDLo intraperitoneal 710mg/kg (710mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 457, 1956.