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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxy-2-(4-nitrophenyl)ethyl)-3-methyl-8-(1-piperazinyl)-, monohydrochloride
RN: 105522-62-1
InChIKey: DNBQWGZXRRPRFX-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H21-N7-O5.Cl-H

Molecular Weight

  • 451.8688
 
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Names and Synonyms

Synonym

  • 7-(beta-Hydroxy-p-nitrophenethyl)-8-(1-piperazinyl)-3-methylxanthine monohydrochloride

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxy-2-(4-nitrophenyl)ethyl)-3-methyl-8-(1-piperazinyl)-, monohydrochloride

Registry Numbers

CAS Registry Number

  • 105522-62-1

System Generated Number

  • 0105522621

Molecular Formulas

Molecular Formula

  • C18-H21-N7-O5.Cl-H

Molecular Formula Fragments

  • C18-H21-N7-O5
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C18H21N7O5.ClH/c1-22-15-14(16(27)21-18(22)28)24(17(20-15)23-8-6-19-7-9-23)10-13(26)11-2-4-12(5-3-11)25(29)30;/h2-5,13,19,26H,6-10H2,1H3,(H,21,27,28);1H

InChIKey

DNBQWGZXRRPRFX-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCNCC3)CC(c4ccc(cc4)[N+](=O)[O-])O.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 183mg/kg (183mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 37, 1986.