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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-hydroxybutyl)-
RN: 21622-64-0
InChIKey: PESRCCQMYJSHAV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H16-N4-O3

Molecular Weight

  • 252.2724
 
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Names and Synonyms

Synonyms

  • 3,7-Dihydro-1,3-dimethyl-7-(3-hydroxybutyl)-1H-purine-2,6-dione
  • 5-26-14-00067 (Beilstein Handbook Reference)
  • BRN 0269896
  • Theophylline, 7-(3-hydroxybutyl)-

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-hydroxybutyl)-

Registry Numbers

CAS Registry Number

  • 21622-64-0

System Generated Number

  • 0021622640

Structure Descriptors

InChI

1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3

InChIKey

PESRCCQMYJSHAV-UHFFFAOYSA-N

Smiles

CC(O)CCn1cnc2N(C)C(=O)N(C)C(=O)c12

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 430mg/kg (430mg/kg)   Farmaco, Edizione Scientifica. Vol. 28, Pg. 250, 1973.