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

Systemtic Name: disodium 1-azanyl-4-[[3-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-methyl-5-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[3-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-methyl-5-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[3-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-methyl-5-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-methyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[3-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-methyl-5-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C25H14ClF2N5Na2O8S2 MolecularWeight: 695.966706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC5=C(C(=NC(=N5)F)F)Cl.[Na+].[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC5=C(C(=NC(=N5)F)F)Cl.[Na+].[Na+]

InChI

InChI=1S/C25H16ClF2N5O8S2.2Na/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35;;/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2