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Substance Name: beta-Alanine, N-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)phenyl)-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)-, sodium salt (1:2)
RN: 68957-40-4
InChIKey: IBGZZMMADFIRMG-UHFFFAOYSA-L

Molecular Formula

  • C27-H18-Cl-F2-N5-O7-S.2Na

Molecular Weight

  • 673.946
 
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Names and Synonyms

Synonyms

  • EINECS 273-337-6
  • N-(4-(4-Amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)phenyl)-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)-beta-alanine, sodium salt

Systematic Names

  • beta-Alanine, N-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)phenyl)-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)-, disodium salt
  • beta-Alanine, N-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)phenyl)-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)-, sodium salt (1:2)
  • Disodium N-(4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulphonato-1-anthracenyl)amino)phenyl)-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)-beta-alaninate

Registry Numbers

CAS Registry Number

  • 68957-40-4

System Generated Number

  • 0068957404

Molecular Formulas

Molecular Formula

  • C27-H18-Cl-F2-N5-O7-S.2Na

Molecular Formula Fragments

  • C27-H18-Cl-F2-N5-O7-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C27H18ClF2N5O7S.2Na/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39;;/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42);;/q;2*+1/p-2

InChIKey

IBGZZMMADFIRMG-UHFFFAOYSA-L

Smiles

c12C(=O)c3c(N)c(S(=O)(=O)[O-])cc(Nc4ccc(N(CCC(=O)[O-])c5nc(F)nc(c5Cl)F)cc4)c3C(=O)c1cccc2.[Na+].[Na+]