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Substance Name: 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-(2-(5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)diazenyl)-4-hydroxy-, sodium salt (1:3)
RN: 72894-29-2
InChIKey: CTIBUHWESDVLEX-OBRCYIMASA-K

Molecular Formula

  • C32-H21-Cl-F2-N6-O11-S3.3Na

Molecular Weight

  • 901.142
 
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Names and Synonyms

  • 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-((5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)azo)-4-hydroxy-, trisodium salt
  • 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-(2-(5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)diazenyl)-4-hydroxy-, sodium salt (1:3)

Registry Numbers

CAS Registry Number

  • 72894-29-2

System Generated Number

  • 0072894292

Molecular Formulas

Molecular Formula

  • C32-H21-Cl-F2-N6-O11-S3.3Na

Molecular Formula Fragments

  • C32-H21-Cl-F2-N6-O11-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C32H21ClF2N6O11S3.3Na/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-20-19(16)9-10-21(28(20)55(50,51)52)40-41-26-23(54(47,48)49)12-17-11-18(53(44,45)46)13-22(24(17)27(26)42)37-31(43)15-5-2-1-3-6-15;;;/h1-13,42H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3/b41-40+;;;

InChIKey

CTIBUHWESDVLEX-OBRCYIMASA-K

Smiles

[Na+].[Na+].[Na+].c1c(c(c(c2c(cc(cc12)S(=O)(=O)[O-])NC(c1ccccc1)=O)O)\N=N\c1c(c2cccc(c2cc1)CNc1nc(nc(c1Cl)F)F)S(=O)(=O)[O-])S(=O)(=O)[O-]