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

Systemtic Name: ethyl (2R)-2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylbutanoate Openeye Name: ethyl (2R)-2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylbutanoate CAS Name: (2R)-2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]butanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylbutanoate Traditional Name: (2R)-2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]butyric acid ethyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N4O4S/c1-4-14(18(26)28-5-2)29-20-21-16-15(17(25)22-19(27)23(16)3)24(20)12-11-13-9-7-6-8-10-13/h6-10,14H,4-5,11-12H2,1-3H3,(H,22,25,27)/t14-/m1/s1