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Substance Name: 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with 3-pyridinemethanol (1:1)
RN: 58965-65-4
InChIKey: IANMPXCZCSTLIG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H10-N4-O4.C6-H7-N-O

Molecular Weight

  • 347.3293
 
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Names and Synonyms

Synonyms

  • 3-Pyridine methanol theophylline acetate
  • Theophylline acetate de 3-pyridinemethanol
  • Theophylline acetate de 3-pyridinemethanol [French]

Systematic Name

  • 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with 3-pyridinemethanol (1:1)

Registry Numbers

CAS Registry Number

  • 58965-65-4

System Generated Number

  • 0058965654

Molecular Formulas

Molecular Formula

  • C9-H10-N4-O4.C6-H7-N-O

Molecular Formula Fragments

  • C6-H7-N-O
  • C9-H10-N4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C9H10N4O4.C6H7NO/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;8-5-6-2-1-3-7-4-6/h4H,3H2,1-2H3,(H,14,15);1-4,8H,5H2

InChIKey

IANMPXCZCSTLIG-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)O.c1cc(cnc1)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 5600mg/kg (5600mg/kg)   French Demande Patent Document. Vol. #2267783,
mouse LD50 intravenous 1900mg/kg (1900mg/kg)   French Demande Patent Document. Vol. #2267783,
mouse LD50 oral > 5gm/kg (5000mg/kg)   French Demande Patent Document. Vol. #2267783,