7-[[4-azanyl-2-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

Systemtic Name: 7-[[4-azanyl-2-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid Openeye Name: 7-[4-amino-2-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]azonaphthalene-1,3,5-trisulfonic acid CAS Name: 7-[4-amino-2-[(5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino]-5-sulfophenyl]azonaphthalene-1,3,5-trisulfonic acid IUPAC Name: 7-[[4-amino-2-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-5-sulfophenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid Traditional Name: 7-[4-amino-2-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-5-sulfo-phenyl]azonaphthalene-1,3,5-trisulfonic acid Formula: C21H16ClFN6O12S4 MolecularWeight: 727.096143

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2N=NC3=CC(=C4C=C(C=C(C4=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N)Cl

Isomeric SMILES

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2N=NC3=CC(=C4C=C(C=C(C4=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N)Cl

InChI

InChI=1S/C21H16ClFN6O12S4/c1-8-19(22)20(27-21(23)25-8)26-14-6-13(24)18(45(39,40)41)7-15(14)29-28-9-2-11-12(16(3-9)43(33,34)35)4-10(42(30,31)32)5-17(11)44(36,37)38/h2-7H,24H2,1H3,(H,25,26,27)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)