3-(3-methylsulfinylphenyl)-1-(phenylmethyl)purin-3-ium-2,6-dione

Systemtic Name: 3-(3-methylsulfinylphenyl)-1-(phenylmethyl)purin-3-ium-2,6-dione Openeye Name: 1-benzyl-3-(3-methylsulfinylphenyl)purin-3-ium-2,6-dione CAS Name: 3-(3-methylsulfinylphenyl)-1-(phenylmethyl)purin-3-ium-2,6-dione IUPAC Name: 1-benzyl-3-(3-methylsulfinylphenyl)purin-3-ium-2,6-dione Traditional Name: 1-benzyl-3-(3-methylsulfinylphenyl)purin-3-ium-2,6-quinone Formula: C19H15N4O3S+ MolecularWeight: 379.4124

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)C1=CC=CC(=C1)[N+]2=C3C(=NC=N3)C(=O)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CS(=O)C1=CC=CC(=C1)[N+]2=C3C(=NC=N3)C(=O)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C19H15N4O3S/c1-27(26)15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3/q+1