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

Systemtic Name: (phenylmethyl) 2-[3-methyl-7-octyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: benzyl 2-(3-methyl-7-octyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[(3-methyl-7-octyl-2,6-dioxo-8-purinyl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(3-methyl-7-octyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(2,6-diketo-3-methyl-7-octyl-purin-8-yl)thio]acetic acid benzyl ester Formula: C23H30N4O4S MolecularWeight: 458.5737

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H30N4O4S/c1-3-4-5-6-7-11-14-27-19-20(26(2)22(30)25-21(19)29)24-23(27)32-16-18(28)31-15-17-12-9-8-10-13-17/h8-10,12-13H,3-7,11,14-16H2,1-2H3,(H,25,29,30)