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Substance Name: 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((5-hydroxy-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6-alpha,7-beta(R*)))-
RN: 60837-22-1
InChIKey: AXGNIKIDISSJFH-FWVSSBFTSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H29-N12-O7-S2.Na

Molecular Weight

  • 756.7581
 
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Names and Synonyms

  • 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((5-hydroxy-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6-alpha,7-beta(R*)))-

Registry Numbers

CAS Registry Number

  • 60837-22-1

System Generated Number

  • 0060837221

Molecular Formulas

Molecular Formula

  • C30-H29-N12-O7-S2.Na

Molecular Formula Fragments

  • C30-H29-N12-O7-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C30H30N12O7S2.Na/c1-40-30(37-38-39-40)51-13-15-12-50-27-20(26(47)42(27)21(15)28(48)49)35-25(46)19(14-2-4-16(43)5-3-14)34-24(45)18-11-32-23-17(22(18)44)10-33-29(36-23)41-8-6-31-7-9-41;/h2-5,10-11,19-20,27,31,43H,6-9,12-13H2,1H3,(H,34,45)(H,35,46)(H,48,49)(H,32,33,36,44);/q;+1/p-1/t19?,20-,27-;/m1./s1

InChIKey

AXGNIKIDISSJFH-FWVSSBFTSA-M

Smiles

Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(c4ccc(cc4)O)NC(=O)c5cnc6c(c5O)cnc(n6)N7CCNCC7)SC2)C(=O)[O-].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1500mg/kg (1500mg/kg)   German Offenlegungsschrift Patent Document. Vol. #2856527,