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Substance Name: 1-Isoamyl-3,7-dimethylxanthine
RN: 1024-65-3
UNII: 63US8C0W8J
InChIKey: VLJKEQVJDMCCRE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H18-N4-O2

Molecular Weight

  • 250.3002
 
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Names and Synonyms

Name of Substance

  • 1-Isoamyl-3,7-dimethylxanthine

Synonyms

  • 1-Isoamyl theobromine
  • 1-Isoamyl-3,7-dimethylxanthine
  • 1-Isoamyltheobromine
  • NSC 3112
  • UNII-63US8C0W8J

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)- (9CI)
  • Theobromine, 1-isopentyl-

Registry Numbers

CAS Registry Number

  • 1024-65-3

FDA UNII

  • 63US8C0W8J

System Generated Number

  • 0001024653

Structure Descriptors

InChI

1S/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3

InChIKey

VLJKEQVJDMCCRE-UHFFFAOYSA-N

Smiles

CC(C)CCn1c(=O)c2c(ncn2C)n(c1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 222mg/kg (222mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LD50 intravenous 200mg/kg (200mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.
mouse LD50 oral 772mg/kg (772mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.