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Substance Name: Dihydroxypropyltheobromine
RN: 13460-96-3
UNII: SU17H31P26
InChIKey: RRBSZTYIWIHPST-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H14-N4-O4

Molecular Weight

  • 254.2446
 
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Names and Synonyms

Name of Substance

  • Dihydroxypropyltheobromine

Synonyms

  • 1-(2,3-Dihydroxypropyl)-3,7-dimethylxanthine
  • 1-(2,3-Dihydroxypropyl)theobromine
  • 1-(2,3-Dihydroxypropyl-3,7-dimethyl-2,6(1H,3H)-purindion
  • 1-(2,3-Dihydroxypropyl-3,7-dimethyl-2,6(1H,3H)-purindion [IUPAC]
  • 1-(2,3-Dwuhydroksypropylo)-teobrominy
  • 1-(2,3-Dwuhydroksypropylo)-teobrominy [Polish]
  • 1-(beta,gamma-Dioxypropyl)-theobromin
  • 1-(beta,gamma-Dioxypropyl)-theobromin [German]
  • 1-Dihydroxypropyltheobromine
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-(2,3-dihydroxypropyl)-
  • 4-26-00-02370 (Beilstein Handbook Reference)
  • BRN 0284032
  • EINECS 236-660-3
  • Isobromin
  • NSC 515487
  • Theobromine, 1-(2,3-dihydroxypropyl)-
  • Theocardin
  • Theocardine
  • UNII-SU17H31P26

Systematic Names

  • 1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • 1H-Purine-2,6-dione, 1-(2,3-dihydroxypropyl)-3,7-dihydro-3,7-dimethyl- (9CI)
  • Theobromine, 1-(2,3-dihydroxypropyl)-

Registry Numbers

CAS Registry Number

  • 13460-96-3

FDA UNII

  • SU17H31P26

System Generated Number

  • 0013460963

Structure Descriptors

InChI

1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3

InChIKey

RRBSZTYIWIHPST-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1920mg/kg (1920mg/kg)   Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 18, Pg. 335, 1961.
mouse LDLo intraperitoneal 3370mg/kg (3370mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 457, 1956.