2-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-prop-2-enyl-purin-8-yl]benzenesulfonic acid

Systemtic Name: 2-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-prop-2-enyl-purin-8-yl]benzenesulfonic acid Openeye Name: 2-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid CAS Name: 2-(3,7-dimethyl-2,6-dioxo-1-prop-2-enyl-8-purinyl)benzenesulfonic acid IUPAC Name: 2-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonic acid Traditional Name: 2-(1-allyl-2,6-diketo-3,7-dimethyl-purin-8-yl)besylic acid Formula: C16H16N4O5S MolecularWeight: 376.38704

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1C3=CC=CC=C3S(=O)(=O)O)N(C(=O)N(C2=O)CC=C)C

Isomeric SMILES

CN1C2=C(N=C1C3=CC=CC=C3S(=O)(=O)O)N(C(=O)N(C2=O)CC=C)C

InChI

InChI=1S/C16H16N4O5S/c1-4-9-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)10-7-5-6-8-11(10)26(23,24)25/h4-8H,1,9H2,2-3H3,(H,23,24,25)