ethyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(1-phenylethyl)purin-8-yl]sulfanylbutanoate

Systemtic Name: ethyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(1-phenylethyl)purin-8-yl]sulfanylbutanoate Openeye Name: ethyl 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanylbutanoate CAS Name: 2-[[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)-8-purinyl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanylbutanoate Traditional Name: 2-[[2,6-diketo-1,3-dimethyl-7-(1-phenylethyl)purin-8-yl]thio]butyric acid ethyl ester Formula: C21H26N4O4S MolecularWeight: 430.52054

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OCC)SC1=NC2=C(N1C(C)C3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCC(C(=O)OCC)SC1=NC2=C(N1C(C)C3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H26N4O4S/c1-6-15(19(27)29-7-2)30-20-22-17-16(18(26)24(5)21(28)23(17)4)25(20)13(3)14-11-9-8-10-12-14/h8-13,15H,6-7H2,1-5H3