disodium 3-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]phenyl]-[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]propanoate

Systemtic Name: disodium 3-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]phenyl]-[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]propanoate Openeye Name: disodium 3-[4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthryl)amino]-N-(5-chloro-2,6-difluoro-pyrimidin-4-yl)anilino]propanoate CAS Name: disodium 3-[4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthracenyl)amino]-N-(5-chloro-2,6-difluoro-4-pyrimidinyl)anilino]propanoate IUPAC Name: disodium 3-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-N-(5-chloro-2,6-difluoropyrimidin-4-yl)anilino]propanoate Traditional Name: disodium 3-[4-[(4-amino-9,10-diketo-3-sulfonato-1-anthryl)amino]-N-(5-chloro-2,6-difluoro-pyrimidin-4-yl)anilino]propionate Formula: C27H16ClF2N5Na2O7S MolecularWeight: 673.939586

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N(CCC(=O)[O-])C5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)[O-])N.[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N(CCC(=O)[O-])C5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)[O-])N.[Na+].[Na+]

InChI

InChI=1S/C27H18ClF2N5O7S.2Na/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39;;/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42);;/q;2*+1/p-2