sodium 4-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-prop-2-enyl-purin-8-yl]benzenesulfonate

Systemtic Name: sodium 4-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-prop-2-enyl-purin-8-yl]benzenesulfonate Openeye Name: sodium 4-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonate CAS Name: sodium 4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enyl-8-purinyl)benzenesulfonate IUPAC Name: sodium 4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonate Traditional Name: sodium 4-(1-allyl-2,6-diketo-3,7-dimethyl-purin-8-yl)besylate Formula: C16H15N4NaO5S MolecularWeight: 398.36887

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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)N(C2=O)CC=C)C.[Na+]

Isomeric SMILES

CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)[O-])N(C(=O)N(C2=O)CC=C)C.[Na+]

InChI

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