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Substance Name: Cuprate(3-), (2-(2-((2-(3-((4-((2-(2-(ethenylsulfonyl)ethoxy)ethyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-2-(hydroxy-kappaO)-5-sulfophenyl)diazenyl-kappaN2)phenylmethyl)diazenyl-kappaN1)-4-sulfobenzoato(5-)-kappaO)-, sodium (1:3)
RN: 106404-06-2
InChIKey: RORSSHUORUJNJN-ZSUWMTHCSA-J

Classification Code

  • TSCA Flag PMN (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C29-H23-Cu-F-N9-O12-S3.3Na

Molecular Weight

  • 937.2637
 
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Names and Synonyms

  • Cuprate(3-), (2-(2-((2-(3-((4-((2-(2-(ethenylsulfonyl)ethoxy)ethyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-2-(hydroxy-kappaO)-5-sulfophenyl)diazenyl-kappaN2)phenylmethyl)diazenyl-kappaN1)-4-sulfobenzoato(5-)-kappaO)-, sodium (1:3)

Registry Numbers

CAS Registry Number

  • 106404-06-2

System Generated Number

  • 0106404062

Structure Descriptors

InChI

1S/C29H27FN9O12S3.Cu.3Na/c1-2-52(43,44)13-12-51-11-10-31-28-33-27(30)34-29(35-28)32-22-15-19(54(48,49)50)16-23(24(22)40)37-39-25(17-6-4-3-5-7-17)38-36-21-14-18(53(45,46)47)8-9-20(21)26(41)42;;;;/h2-9,14-16,40H,1,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b38-36+,39-37+;;;;

InChIKey

RORSSHUORUJNJN-ZSUWMTHCSA-J

Smiles

[Na+].[Na+].[Na+].Fc1nc(NCCOCCS(=O)(=O)C=C)nc(Nc2cc3cc4N=NC5(N=Nc6cc7ccc6C(=O)O[Cu-3]5(Oc24)(OS7(=O)=O)OS3(=O)=O)c8ccccc8)n1