tetrasodium 7-[[4-azanyl-2-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-5-sulfonato-phenyl]diazenyl]naphthalene-1,3,5-trisulfonate

Systemtic Name: tetrasodium 7-[[4-azanyl-2-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-5-sulfonato-phenyl]diazenyl]naphthalene-1,3,5-trisulfonate Openeye Name: tetrasodium 7-[4-amino-2-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-5-sulfonato-phenyl]azonaphthalene-1,3,5-trisulfonate CAS Name: tetrasodium 7-[4-amino-2-[(5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino]-5-sulfonatophenyl]azonaphthalene-1,3,5-trisulfonate IUPAC Name: tetrasodium 7-[[4-amino-2-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-5-sulfonatophenyl]diazenyl]naphthalene-1,3,5-trisulfonate Traditional Name: tetrasodium 7-[4-amino-2-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-5-sulfonato-phenyl]azonaphthalene-1,3,5-trisulfonate Formula: C21H12ClFN6Na4O12S4 MolecularWeight: 815.023463

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2N=NC3=CC(=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N)Cl.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2N=NC3=CC(=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N)Cl.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C21H16ClFN6O12S4.4Na/c1-8-19(22)20(27-21(23)25-8)26-14-6-13(24)18(45(39,40)41)7-15(14)29-28-9-2-11-12(16(3-9)43(33,34)35)4-10(42(30,31)32)5-17(11)44(36,37)38;;;;/h2-7H,24H2,1H3,(H,25,26,27)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41);;;;/q;4*+1/p-4