ethyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoate

Systemtic Name: ethyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoate Openeye Name: ethyl 2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylacetate CAS Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]acetic acid ethyl ester IUPAC Name: ethyl 2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylacetate Traditional Name: 2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]acetic acid ethyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCOC(=O)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H20N4O4S/c1-3-26-13(23)11-27-18-19-15-14(16(24)20-17(25)21(15)2)22(18)10-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24,25)