1-azanyl-4-[[2-[[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]methyl]-4-methyl-6-sulfo-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Systemtic Name: 1-azanyl-4-[[2-[[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]methyl]-4-methyl-6-sulfo-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid Openeye Name: 1-amino-4-[2-[[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid CAS Name: 1-amino-4-[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxo-2-anthracenesulfonic acid IUPAC Name: 1-amino-4-[2-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid Traditional Name: 1-amino-4-[2-[[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfo-anilino]-9,10-diketo-anthracene-2-sulfonic acid Formula: C26H18ClF2N5O8S2 MolecularWeight: 666.029626

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)S(=O)(=O)O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CNC5=C(C(=NC(=N5)F)F)Cl

Isomeric SMILES

CC1=CC(=C(C(=C1)S(=O)(=O)O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CNC5=C(C(=NC(=N5)F)F)Cl

InChI

InChI=1S/C26H18ClF2N5O8S2/c1-10-6-11(9-31-25-19(27)24(28)33-26(29)34-25)21(16(7-10)44(40,41)42)32-14-8-15(43(37,38)39)20(30)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,32H,9,30H2,1H3,(H,31,33,34)(H,37,38,39)(H,40,41,42)