3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C22H27N5O6S MolecularWeight: 489.54468

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H27N5O6S/c1-24-15-23-19-18(24)20(28)27(22(30)25(19)2)11-6-14-33-21(29)16-9-12-26(13-10-16)34(31,32)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3