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Substance Name: 1H-Pyrrole-2-carboxamide, N-(3-amino-3-imino-1-propenyl)-4-(((3,4-dihydro-5-amino-4-hydroxy-2H-pyrrol-2-yl)carbonyl)amino)-, (2S-trans)-, dihydrochloride, dihydrate
RN: 111688-82-5
InChIKey: GYVQZBNBWKNAHE-SEPHDYHBSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H17-N7-O3.2Cl-H.2H2-O

Molecular Weight

  • 392.2451
 
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Names and Synonyms

Synonyms

  • 4-((2S,4R)-4-Hydroxy-5-iminoprolyl)amino-N-(2-amidinoethenyl)-2-pyrrolecarboxamide 2HCl 2H2O
  • TAN-868 A dihydrochloride

Systematic Name

  • 1H-Pyrrole-2-carboxamide, N-(3-amino-3-imino-1-propenyl)-4-(((3,4-dihydro-5-amino-4-hydroxy-2H-pyrrol-2-yl)carbonyl)amino)-, (2S-trans)-, dihydrochloride, dihydrate

Registry Numbers

CAS Registry Number

  • 111688-82-5

System Generated Number

  • 0111688825

Molecular Formulas

Molecular Formula

  • C13-H17-N7-O3.2Cl-H.2H2-O

Molecular Formula Fragments

  • C13-H17-N7-O3
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C13H17N7O3.2ClH/c14-10(15)1-2-17-12(22)7-3-6(5-18-7)19-13(23)8-4-9(21)11(16)20-8;;/h1-3,5,8-9,18,21H,4H2,(H3,14,15)(H2,16,20)(H,17,22)(H,19,23);2*1H/b2-1+;;

InChIKey

GYVQZBNBWKNAHE-SEPHDYHBSA-N

Smiles

c1c(c[nH]c1C(=O)N/C=C/C(=N)N)NC(=O)C2CC(C(=N2)N)O.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 25mg/kg (25mg/kg)   Journal of Antibiotics. Vol. 40, Pg. 1220, 1987.
mouse LD50 oral > 400mg/kg (400mg/kg)   Journal of Antibiotics. Vol. 40, Pg. 1220, 1987.
mouse LD50 subcutaneous 50mg/kg (50mg/kg)   Journal of Antibiotics. Vol. 40, Pg. 1220, 1987.