2-[[3-methyl-2,6-bis(oxidanylidene)-7-(1-phenylethyl)-5H-purin-7-ium-8-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[3-methyl-2,6-bis(oxidanylidene)-7-(1-phenylethyl)-5H-purin-7-ium-8-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[3-methyl-2,6-dioxo-7-(1-phenylethyl)-5H-purin-7-ium-8-yl]sulfanyl]acetic acid CAS Name: 2-[[3-methyl-2,6-dioxo-7-(1-phenylethyl)-5H-purin-7-ium-8-yl]thio]acetic acid IUPAC Name: 2-[[3-methyl-2,6-dioxo-7-(1-phenylethyl)-5H-purin-7-ium-8-yl]sulfanyl]acetic acid Traditional Name: 2-[[2,6-diketo-3-methyl-7-(1-phenylethyl)-5H-purin-7-ium-8-yl]thio]acetic acid Formula: C16H17N4O4S+ MolecularWeight: 361.39558

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SCC(=O)O

Isomeric SMILES

CC(C1=CC=CC=C1)[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SCC(=O)O

InChI

InChI=1S/C16H16N4O4S/c1-9(10-6-4-3-5-7-10)20-12-13(17-16(20)25-8-11(21)22)19(2)15(24)18-14(12)23/h3-7,9,12H,8H2,1-2H3,(H-,18,21,22,23,24)/p+1