3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-(4-methylsulfanylphenyl)-4-oxo-butanoate CAS Name: 4-[4-(methylthio)phenyl]-4-oxobutanoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-(4-methylsulfanylphenyl)-4-oxobutanoate Traditional Name: 4-keto-4-[4-(methylthio)phenyl]butyric acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C21H24N4O5S MolecularWeight: 444.50406

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)CCC(=O)C3=CC=C(C=C3)SC

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)CCC(=O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C21H24N4O5S/c1-23-13-22-19-18(23)20(28)25(21(29)24(19)2)11-4-12-30-17(27)10-9-16(26)14-5-7-15(31-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3