(phenylmethyl) 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylethanoate Openeye Name: benzyl 2-(7-allyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate Traditional Name: 2-[(7-allyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetic acid benzyl ester Formula: C19H20N4O4S MolecularWeight: 400.4515

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)OCC3=CC=CC=C3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)OCC3=CC=CC=C3)CC=C

InChI

InChI=1S/C19H20N4O4S/c1-4-10-23-15-16(21(2)19(26)22(3)17(15)25)20-18(23)28-12-14(24)27-11-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3