(3-nitrophenyl) 4-[1-methyl-2,6-bis(oxidanylidene)-3,7-dihydropurin-8-yl]benzenesulfonate

Systemtic Name: (3-nitrophenyl) 4-[1-methyl-2,6-bis(oxidanylidene)-3,7-dihydropurin-8-yl]benzenesulfonate Openeye Name: (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate CAS Name: 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonic acid (3-nitrophenyl) ester IUPAC Name: (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate Traditional Name: 4-(2,6-diketo-1-methyl-3,7-dihydropurin-8-yl)benzenesulfonic acid (3-nitrophenyl) ester Formula: C18H13N5O7S MolecularWeight: 443.39012

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-5-7-13(8-6-10)31(28,29)30-12-4-2-3-11(9-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25)