[2,6-bis(oxidanylidene)-7-(phenylmethyl)-8-(phenylmethylsulfanyl)-3H-purin-1-yl] benzenesulfonate

Systemtic Name: [2,6-bis(oxidanylidene)-7-(phenylmethyl)-8-(phenylmethylsulfanyl)-3H-purin-1-yl] benzenesulfonate Openeye Name: (7-benzyl-8-benzylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate CAS Name: benzenesulfonic acid [2,6-dioxo-7-(phenylmethyl)-8-(phenylmethylthio)-3H-purin-1-yl] ester IUPAC Name: (7-benzyl-8-benzylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate Traditional Name: benzenesulfonic acid [7-benzyl-8-(benzylthio)-2,6-diketo-3H-purin-1-yl] ester Formula: C25H20N4O5S2 MolecularWeight: 520.5801

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(NC(=O)N(C3=O)OS(=O)(=O)C4=CC=CC=C4)N=C2SCC5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(NC(=O)N(C3=O)OS(=O)(=O)C4=CC=CC=C4)N=C2SCC5=CC=CC=C5

InChI

InChI=1S/C25H20N4O5S2/c30-23-21-22(26-24(31)29(23)34-36(32,33)20-14-8-3-9-15-20)27-25(35-17-19-12-6-2-7-13-19)28(21)16-18-10-4-1-5-11-18/h1-15H,16-17H2,(H,26,31)