2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]benzenesulfonic acid

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]benzenesulfonic acid Openeye Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)benzenesulfonic acid CAS Name: 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)benzenesulfonic acid IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)benzenesulfonic acid Traditional Name: 2-(2,6-diketo-1,3-dimethyl-purin-7-yl)besylic acid Formula: C13H12N4O5S MolecularWeight: 336.32318

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C3=CC=CC=C3S(=O)(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C3=CC=CC=C3S(=O)(=O)O

InChI

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