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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
RN: 105522-56-3
InChIKey: ZIQGZKIBJUPBHB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H25-N5-O3

Molecular Weight

  • 383.4495
 
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Names and Synonyms

Synonyms

  • 7-(2-Phenoxyethyl)-8-(hexahydro-1H-azepin-1-yl)-3-methylxanthine
  • 8-(Hexahydro-1H-azepin-1-yl)-3,7-dihydro-3-methyl-7-(2-phenoxyethyl)-1H-purine-2,6-dione

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-

Registry Numbers

CAS Registry Number

  • 105522-56-3

System Generated Number

  • 0105522563

Structure Descriptors

InChI

1S/C20H25N5O3/c1-23-17-16(18(26)22-20(23)27)25(13-14-28-15-9-5-4-6-10-15)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)

InChIKey

ZIQGZKIBJUPBHB-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCCCCC3)CCOc4ccccc4

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 462mg/kg (462mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 37, 1986.