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

Systemtic Name: pentyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoate Openeye Name: pentyl 2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylacetate CAS Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]acetic acid pentyl ester IUPAC Name: pentyl 2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylacetate Traditional Name: 2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]acetic acid amyl ester Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCOC(=O)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H26N4O4S/c1-3-4-8-13-29-16(26)14-30-21-22-18-17(19(27)23-20(28)24(18)2)25(21)12-11-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,23,27,28)