methyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-9-(phenylmethyl)purin-8-yl]sulfanylethanoate

Systemtic Name: methyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-9-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: methyl 2-(9-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[1,3-dimethyl-2,6-dioxo-9-(phenylmethyl)-8-purinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-(9-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(9-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetic acid methyl ester Formula: C17H18N4O4S MolecularWeight: 374.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC3=CC=CC=C3)SCC(=O)OC

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC3=CC=CC=C3)SCC(=O)OC

InChI

InChI=1S/C17H18N4O4S/c1-19-14-13(15(23)20(2)17(19)24)18-16(26-10-12(22)25-3)21(14)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3