pentyl 2-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-(phenylmethyl)purin-8-yl]sulfanylethanoate

Systemtic Name: pentyl 2-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: pentyl 2-(1-benzyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[3,7-dimethyl-2,6-dioxo-1-(phenylmethyl)-8-purinyl]thio]acetic acid pentyl ester IUPAC Name: pentyl 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(1-benzyl-2,6-diketo-3,7-dimethyl-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(N1C)C(=O)N(C(=O)N2C)CC3=CC=CC=C3

Isomeric SMILES

CCCCCOC(=O)CSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC=CC=C3

InChI

InChI=1S/C21H26N4O4S/c1-4-5-9-12-29-16(26)14-30-20-22-18-17(23(20)2)19(27)25(21(28)24(18)3)13-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-14H2,1-3H3