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

Systemtic Name: ethyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylbutanoate Openeye Name: ethyl 2-(1,3-dimethyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylbutanoate CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]butanoic acid ethyl ester IUPAC Name: ethyl 2-(1,3-dimethyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylbutanoate Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-7-phenethyl-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(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCC(C(=O)OCC)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

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