(phenylmethyl) 2-[3-methyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[3-methyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: benzyl 2-(7-isopentyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[(7-isoamyl-2,6-diketo-3-methyl-purin-8-yl)thio]acetic acid benzyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H24N4O4S/c1-13(2)9-10-24-16-17(23(3)19(27)22-18(16)26)21-20(24)29-12-15(25)28-11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,22,26,27)