4-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]benzenesulfonic acid

Systemtic Name: 4-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]benzenesulfonic acid Openeye Name: 4-(3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid CAS Name: 4-(3,7-dimethyl-2,6-dioxo-8-purinyl)benzenesulfonic acid IUPAC Name: 4-(3,7-dimethyl-2,6-dioxopurin-8-yl)benzenesulfonic acid Traditional Name: 4-(2,6-diketo-3,7-dimethyl-purin-8-yl)besylic acid Formula: C13H12N4O5S MolecularWeight: 336.32318

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H12N4O5S/c1-16-9-11(17(2)13(19)15-12(9)18)14-10(16)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,15,18,19)(H,20,21,22)