copper tetrasodium 7-[[4-[[4-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-methoxy-3-sulfonato-phenyl]diazenyl]-2-oxidanidyl-phenyl]diazenyl]-8-oxidanidyl-naphthalene-1,3,6-trisulfonate

Systemtic Name: copper tetrasodium 7-[[4-[[4-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-methoxy-3-sulfonato-phenyl]diazenyl]-2-oxidanidyl-phenyl]diazenyl]-8-oxidanidyl-naphthalene-1,3,6-trisulfonate Openeye Name: copper tetrasodium 7-[4-[4-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-methoxy-3-sulfonato-phenyl]azo-2-oxido-phenyl]azo-8-oxido-naphthalene-1,3,6-trisulfonate CAS Name: copper tetrasodium 7-[4-[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-methoxy-3-sulfonatophenyl]azo-2-oxidophenyl]azo-8-oxidonaphthalene-1,3,6-trisulfonate IUPAC Name: copper tetrasodium 7-[[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-methoxy-3-sulfonatophenyl]diazenyl]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate Traditional Name: cupric tetrasodium 7-[4-[4-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-methoxy-3-sulfonato-phenyl]azo-2-oxido-phenyl]azo-8-oxido-naphthalene-1,3,6-trisulfonate Formula: C27H12ClCuF2N7Na4O15S4 MolecularWeight: 1031.636966

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1S(=O)(=O)[O-])NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC(=C(C=C3)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Cu+2]

Isomeric SMILES

COC1=C(C=CC(=C1S(=O)(=O)[O-])NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC(=C(C=C3)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Cu+2]

InChI

InChI=1S/C27H18ClF2N7O15S4.Cu.4Na/c1-52-23-14(4-5-15(24(23)56(49,50)51)31-26-20(28)25(29)32-27(30)33-26)36-34-11-2-3-13(16(38)8-11)35-37-21-18(55(46,47)48)7-10-6-12(53(40,41)42)9-17(54(43,44)45)19(10)22(21)39;;;;;/h2-9,38-39H,1H3,(H,31,32,33)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;/q;+2;4*+1/p-6