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

Systemtic Name: (4-nitrophenyl) 4-[2,6-bis(oxidanylidene)-1-prop-2-ynyl-3,7-dihydropurin-8-yl]benzenesulfonate Openeye Name: (4-nitrophenyl) 4-(2,6-dioxo-1-prop-2-ynyl-3,7-dihydropurin-8-yl)benzenesulfonate CAS Name: 4-(2,6-dioxo-1-prop-2-ynyl-3,7-dihydropurin-8-yl)benzenesulfonic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 4-(2,6-dioxo-1-prop-2-ynyl-3,7-dihydropurin-8-yl)benzenesulfonate Traditional Name: 4-(2,6-diketo-1-propargyl-3,7-dihydropurin-8-yl)benzenesulfonic acid (4-nitrophenyl) ester Formula: C20H13N5O7S MolecularWeight: 467.41152

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C#CCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H13N5O7S/c1-2-11-24-19(26)16-18(23-20(24)27)22-17(21-16)12-3-9-15(10-4-12)33(30,31)32-14-7-5-13(6-8-14)25(28)29/h1,3-10H,11H2,(H,21,22)(H,23,27)