pentasodium (3Z)-5-azanyl-3-[[5-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]hydrazinylidene]-6-[(2,5-disulfonatophenyl)diazenyl]-4-oxidanylidene-naphthalene-2,7-disulfonate

Systemtic Name: pentasodium (3Z)-5-azanyl-3-[[5-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]hydrazinylidene]-6-[(2,5-disulfonatophenyl)diazenyl]-4-oxidanylidene-naphthalene-2,7-disulfonate Openeye Name: pentasodium (3Z)-5-amino-3-[[5-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]hydrazono]-6-(2,5-disulfonatophenyl)azo-4-oxo-naphthalene-2,7-disulfonate CAS Name: pentasodium (3Z)-5-amino-3-[[5-[(5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino]-2-sulfonatophenyl]hydrazinylidene]-6-(2,5-disulfonatophenyl)azo-4-oxonaphthalene-2,7-disulfonate IUPAC Name: pentasodium (3Z)-5-amino-3-[[5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-6-[(2,5-disulfonatophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonate Traditional Name: pentasodium (3Z)-5-amino-3-[[5-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]hydrazono]-6-(2,5-disulfonatophenyl)azo-4-keto-naphthalene-2,7-disulfonate Formula: C27H15ClFN8Na5O16S5 MolecularWeight: 1037.177253

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)[O-])NN=C3C(=CC4=CC(=C(C(=C4C3=O)N)N=NC5=C(C=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)[O-])N/N=C/3\C(=CC4=CC(=C(C(=C4C3=O)N)N=NC5=C(C=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C27H20ClFN8O16S5.5Na/c1-10-21(28)26(33-27(29)31-10)32-12-2-4-16(55(42,43)44)14(8-12)34-37-24-19(58(51,52)53)7-11-6-18(57(48,49)50)23(22(30)20(11)25(24)38)36-35-15-9-13(54(39,40)41)3-5-17(15)56(45,46)47;;;;;/h2-9,34H,30H2,1H3,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5/b36-35?,37-24+;;;;;