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Substance Name: 2H-Purin-2-one, 8-(ethylthio)-1,3,6,7-tetrahydro-1,3-dimethyl-6-thioxo-, sodium salt (9CI)
RN: 5779-05-5
InChIKey: OVNNRVBQIIDEDN-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N4-O-S2.Na

Molecular Weight

  • 278.3349
 
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Names and Synonyms

Synonyms

  • 8-Ethylthio-6-thiotheophylline sodium salt
  • ETTT

Systematic Names

  • 2H-Purin-2-one, 8-(ethylthio)-1,3,6,7-tetrahydro-1,3-dimethyl-6-thioxo-, sodium salt (9CI)
  • Theophylline, 8-(ethylthio)-6-thio-, sodium salt

Registry Numbers

CAS Registry Number

  • 5779-05-5

System Generated Number

  • 0005779055

Molecular Formulas

Molecular Formula

  • C9-H12-N4-O-S2.Na

Molecular Formula Fragments

  • C9-H12-N4-O-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C9H12N4OS2.Na/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15;/h4H2,1-3H3,(H,10,11,15);/q;+1/p-1

InChIKey

OVNNRVBQIIDEDN-UHFFFAOYSA-M

Smiles

CCSc1[n-]c2c(n1)n(c(=O)n(c2=S)C)C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 162mg/kg (162mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

CARDIAC: CHANGE IN RATE
Journal of Medicinal Chemistry. Vol. 9, Pg. 500, 1966.