4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]benzenesulfonate

Systemtic Name: 4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]benzenesulfonate Openeye Name: 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate CAS Name: 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate IUPAC Name: 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate Traditional Name: 4-(2,6-diketo-1,3-dipropyl-7H-purin-8-yl)besylate Formula: C17H19N4O5S- MolecularWeight: 391.42156

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)[O-]

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)[O-]

InChI

InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)/p-1