4-[2,6-bis(oxidanylidene)-1,3-dipropyl-purin-3-ium-8-yl]benzenesulfonic acid

Systemtic Name: 4-[2,6-bis(oxidanylidene)-1,3-dipropyl-purin-3-ium-8-yl]benzenesulfonic acid Openeye Name: 4-(2,6-dioxo-1,3-dipropyl-purin-3-ium-8-yl)benzenesulfonic acid CAS Name: 4-(2,6-dioxo-1,3-dipropyl-8-purin-3-iumyl)benzenesulfonic acid IUPAC Name: 4-(2,6-dioxo-1,3-dipropylpurin-3-ium-8-yl)benzenesulfonic acid Traditional Name: 4-(2,6-diketo-1,3-dipropyl-purin-3-ium-8-yl)besylic acid Formula: C17H19N4O5S+ MolecularWeight: 391.42156

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=NC(=NC2=[N+](C1=O)CCC)C3=CC=C(C=C3)S(=O)(=O)O

Isomeric SMILES

CCCN1C(=O)C2=NC(=NC2=[N+](C1=O)CCC)C3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C17H18N4O5S/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/p+1