pentyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: pentyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: pentyl 2-[3-methyl-2,6-dioxo-7-(p-tolylmethyl)purin-8-yl]sulfanylacetate CAS Name: 2-[[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-8-purinyl]thio]acetic acid pentyl ester IUPAC Name: pentyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[2,6-diketo-3-methyl-7-(4-methylbenzyl)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(N1CC3=CC=C(C=C3)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCOC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H26N4O4S/c1-4-5-6-11-29-16(26)13-30-21-22-18-17(19(27)23-20(28)24(18)3)25(21)12-15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,23,27,28)