4-[2-[3-methyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylethoxy]benzoic acid

Systemtic Name: 4-[2-[3-methyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylethoxy]benzoic acid Openeye Name: 4-[2-(7-isopropyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylethoxy]benzoic acid CAS Name: 4-[2-[(3-methyl-2,6-dioxo-7-propan-2-yl-8-purinyl)thio]ethoxy]benzoic acid IUPAC Name: 4-[2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylethoxy]benzoic acid Traditional Name: 4-[2-[(7-isopropyl-2,6-diketo-3-methyl-purin-8-yl)thio]ethoxy]benzoic acid Formula: C18H20N4O5S MolecularWeight: 404.4402

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCCOC3=CC=C(C=C3)C(=O)O)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCCOC3=CC=C(C=C3)C(=O)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H20N4O5S/c1-10(2)22-13-14(21(3)17(26)20-15(13)23)19-18(22)28-9-8-27-12-6-4-11(5-7-12)16(24)25/h4-7,10H,8-9H2,1-3H3,(H,24,25)(H,20,23,26)