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Substance Name: 3,7-Dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-1H-purine-2,6-dione (9CI)
RN: 59413-14-8
InChIKey: GHGVDQNEKGZLPE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H14-N4-O3

Molecular Weight

  • 238.2456
 
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Names and Synonyms

Synonyms

  • 1-(3-Hydroxypropyl)-3,7-dimethylxanthine
  • 1-(3-Hydroxypropyl)theobromine
  • 1-(gamma-Oxypropyl)-theobromin
  • 1-(gamma-Oxypropyl)-theobromin [German]
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-
  • 2-26-00-00271 (Beilstein Handbook Reference)
  • BRN 0263337
  • gamma-Otb
  • gamma-Oxypropyltheobromin
  • gamma-Oxypropyltheobromin [German]

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 59413-14-8

System Generated Number

  • 0059413148

Structure Descriptors

InChI

1S/C10H14N4O3/c1-12-6-11-8-7(12)9(16)14(4-3-5-15)10(17)13(8)2/h6,15H,3-5H2,1-2H3

InChIKey

GHGVDQNEKGZLPE-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1055mg/kg (1055mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 601, 1956.
mouse LDLo intraperitoneal 1200mg/kg (1200mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 457, 1956.