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

Systemtic Name: ethyl (2R)-2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylpropanoate Openeye Name: ethyl (2R)-2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylpropanoate CAS Name: (2R)-2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylpropanoate Traditional Name: (2R)-2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]propionic acid ethyl ester Formula: C19H22N4O4S MolecularWeight: 402.46738

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCOC(=O)[C@@H](C)SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C19H22N4O4S/c1-4-27-17(25)12(2)28-19-20-15-14(16(24)21-18(26)22(15)3)23(19)11-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,21,24,26)/t12-/m1/s1