tripotassium 4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]-6-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]benzene-1,3-disulfonate

Systemtic Name: tripotassium 4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]-6-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]benzene-1,3-disulfonate Openeye Name: tripotassium 4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthryl)amino]-6-[(5-chloro-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]benzene-1,3-disulfonate CAS Name: tripotassium 4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthracenyl)amino]-6-[(5-chloro-6-methyl-2-methylsulfonyl-4-pyrimidinyl)amino]benzene-1,3-disulfonate IUPAC Name: tripotassium 4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-6-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]benzene-1,3-disulfonate Traditional Name: tripotassium 4-[(4-amino-9,10-diketo-3-sulfonato-1-anthryl)amino]-6-[(5-chloro-2-mesyl-6-methyl-pyrimidin-4-yl)amino]benzene-1,3-disulfonate Formula: C26H17ClK3N5O13S4 MolecularWeight: 888.44678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C(C=C(C(=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[K+].[K+].[K+]

Isomeric SMILES

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C(C=C(C(=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[K+].[K+].[K+]

InChI

InChI=1S/C26H20ClN5O13S4.3K/c1-10-21(27)25(32-26(29-10)46(2,35)36)31-14-7-13(16(47(37,38)39)9-17(14)48(40,41)42)30-15-8-18(49(43,44)45)22(28)20-19(15)23(33)11-5-3-4-6-12(11)24(20)34;;;/h3-9,30H,28H2,1-2H3,(H,29,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3