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Substance Name: 1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, sodium salt (1:3)
RN: 75198-83-3
InChIKey: ANCGYXQCWJWXIT-TYMWBDRGSA-K

Molecular Formula

  • C21-H15-Cl-F-N7-O12-S3.3Na

Molecular Weight

  • 773.982
 
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Names and Synonyms

Synonym

  • 3-Carboxy-4-((5-((5-chloro-2-fluoro-4-methylpyrimidin-6-yl)amino)-2-sulfophenyl)azo)-5-oxo-1-(2,5-disulfophenyl)-1H-pyrazol-2-ine, trisodium salt

Systematic Names

  • 1H-Pyrazole-3-carboxylic acid, 4-((5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, trisodium salt
  • 1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-, sodium salt (1:3)

Registry Numbers

CAS Registry Number

  • 75198-83-3

System Generated Number

  • 0075198833

Molecular Formulas

Molecular Formula

  • C21-H15-Cl-F-N7-O12-S3.3Na

Molecular Formula Fragments

  • C21-H15-Cl-F-N7-O12-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H15ClFN7O12S3.3Na/c1-8-15(22)18(26-21(23)24-8)25-9-2-4-13(44(37,38)39)11(6-9)27-28-16-17(20(32)33)29-30(19(16)31)12-7-10(43(34,35)36)3-5-14(12)45(40,41)42;;;/h2-7,16H,1H3,(H,32,33)(H,24,25,26)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3/b28-27+;;;

InChIKey

ANCGYXQCWJWXIT-TYMWBDRGSA-K

Smiles

[Na+].[Na+].[Na+].N1(N=C([C@@H](C1=O)\N=N\c1c(ccc(c1)Nc1nc(nc(c1Cl)C)F)S(=O)(=O)O)C(=O)[O-])c1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-]