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Substance Name: Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate
RN: 72758-45-3
InChIKey: AMCJSXXHVHSEOL-MOROJQBDSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H20-N6-O6.1/2H2-O

Molecular Weight

  • 428.403
 
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Names and Synonyms

  • Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate

Registry Numbers

CAS Registry Number

  • 72758-45-3

System Generated Number

  • 0072758453

Molecular Formulas

Molecular Formula

  • C19-H20-N6-O6.1/2H2-O

Molecular Formula Fragments

  • C19-H20-N6-O6
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C19H20N6O6/c1-2-30-19(29)9-5-3-4-6-10(9)24-17(28)14-12(26)13(27)18(31-14)25-8-23-11-15(20)21-7-22-16(11)25/h3-8,12-14,18,26-27H,2H2,1H3,(H,24,28)(H2,20,21,22)/t12-,13+,14-,18+/m0/s1

InChIKey

AMCJSXXHVHSEOL-MOROJQBDSA-N

Smiles

CCOC(=O)c1ccccc1NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 313, 1980.
mouse LD50 oral > 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 313, 1980.