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Substance Name: 2,7-Naphthalenedisulfonic acid, 5-((3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-3-(2-(2,5-disulfophenyl)diazenyl)-4-hydroxy-, sodium salt (1:4)
RN: 72139-13-0
InChIKey: XKEOGYCKCCFQLK-UEVOHEPMSA-J

Molecular Formula

  • C27-H17-Cl-F2-N6-O14-S4.4Na

Molecular Weight

  • 939.101
 
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Names and Synonyms

Synonym

  • EINECS 276-369-9

Systematic Names

  • 2,7-Naphthalenedisulfonic acid, 5-((3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-3-((2,5-disulfophenyl)azo)-4-hydroxy-, tetrasodium salt
  • 2,7-Naphthalenedisulfonic acid, 5-((3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-3-(2-(2,5-disulfophenyl)diazenyl)-4-hydroxy-, sodium salt (1:4)
  • Tetrasodium 5-((3-((5-chloro-2,6-difluoropyrimidin-4-yl)amino)benzoyl)amino)-3-((2,5-disulphonatophenyl)azo)-4-hydroxynaphthalene-2,7-disulphonate

Registry Numbers

CAS Registry Number

  • 72139-13-0

System Generated Number

  • 0072139130

Molecular Formulas

Molecular Formula

  • C27-H17-Cl-F2-N6-O14-S4.4Na

Molecular Formula Fragments

  • C27-H17-Cl-F2-N6-O14-S4
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C27H17ClF2N6O14S4.4Na/c28-21-24(29)33-27(30)34-25(21)31-13-3-1-2-11(6-13)26(38)32-17-10-15(52(42,43)44)7-12-8-19(54(48,49)50)22(23(37)20(12)17)36-35-16-9-14(51(39,40)41)4-5-18(16)53(45,46)47;;;;/h1-10,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4/b36-35+;;;;

InChIKey

XKEOGYCKCCFQLK-UEVOHEPMSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].c1c(c(c(c2c(cc(cc12)S(=O)(=O)[O-])NC(c1cc(ccc1)Nc1nc(nc(c1Cl)F)F)=O)O)\N=N\c1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]