sodium 5-[[4-azanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]-2-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-3,4,6-trimethyl-benzenesulfonate

Systemtic Name: sodium 5-[[4-azanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]-2-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-3,4,6-trimethyl-benzenesulfonate Openeye Name: sodium 5-[(4-amino-9,10-dioxo-1-anthryl)amino]-2-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-3,4,6-trimethyl-benzenesulfonate CAS Name: sodium 5-[(4-amino-9,10-dioxo-1-anthracenyl)amino]-2-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-3,4,6-trimethylbenzenesulfonate IUPAC Name: sodium 5-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-2-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3,4,6-trimethylbenzenesulfonate Traditional Name: sodium 5-[(4-amino-9,10-diketo-1-anthryl)amino]-2-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-3,4,6-trimethyl-besylate Formula: C27H19ClF2N5NaO5S MolecularWeight: 621.974836

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O)C)S(=O)(=O)[O-])NC5=C(C(=NC(=N5)F)F)Cl)C.[Na+]

Isomeric SMILES

CC1=C(C(=C(C(=C1NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O)C)S(=O)(=O)[O-])NC5=C(C(=NC(=N5)F)F)Cl)C.[Na+]

InChI

InChI=1S/C27H20ClF2N5O5S.Na/c1-10-11(2)21(33-26-19(28)25(29)34-27(30)35-26)24(41(38,39)40)12(3)20(10)32-16-9-8-15(31)17-18(16)23(37)14-7-5-4-6-13(14)22(17)36;/h4-9,32H,31H2,1-3H3,(H,33,34,35)(H,38,39,40);/q;+1/p-1