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Substance Name: 3,7-Dihydro-3,7-dimethyl-1-(2-methyl-2-propen-1-yl)-1H-purine-2,6-dione
RN: 63906-62-7
UNII: XH3YQG3UJ1
InChIKey: DMWQAGFXWKNDBE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-N4-O2

Molecular Weight

  • 234.2576
 
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Names and Synonyms

Name of Substance

  • 3,7-Dihydro-3,7-dimethyl-1-(2-methyl-2-propen-1-yl)-1H-purine-2,6-dione

Synonyms

  • 1-Methallyl theobromine
  • NSC 74796
  • UNII-XH3YQG3UJ1

Systematic Name

  • Theobromine, 1-(2'-methylallyl)-

Registry Numbers

CAS Registry Number

  • 63906-62-7

FDA UNII

  • XH3YQG3UJ1

System Generated Number

  • 0063906627

Structure Descriptors

InChI

1S/C11H14N4O2/c1-7(2)5-15-10(16)8-9(12-6-13(8)3)14(4)11(15)17/h6H,1,5H2,2-4H3

InChIKey

DMWQAGFXWKNDBE-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 254mg/kg (254mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.