4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzenesulfonic acid hydrate

Systemtic Name: 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzenesulfonic acid hydrate Openeye Name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid hydrate CAS Name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid hydrate IUPAC Name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid hydrate Traditional Name: 4-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)besylic acid hydrate Formula: C13H14N4O6S MolecularWeight: 354.33846

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O.O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O.O

InChI

InChI=1S/C13H12N4O5S.H2O/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;/h3-6H,1-2H3,(H,14,15)(H,20,21,22);1H2