S-[[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]methyl] benzenecarbothioate

Systemtic Name: S-[[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]methyl] benzenecarbothioate Openeye Name: S-[(7-allyl-3-methyl-2,6-dioxo-purin-8-yl)methyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[(3-methyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)methyl] ester IUPAC Name: S-[(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)methyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(7-allyl-2,6-diketo-3-methyl-purin-8-yl)methyl] ester Formula: C17H16N4O3S MolecularWeight: 356.39894

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC(=O)C3=CC=CC=C3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC(=O)C3=CC=CC=C3)CC=C

InChI

InChI=1S/C17H16N4O3S/c1-3-9-21-12(10-25-16(23)11-7-5-4-6-8-11)18-14-13(21)15(22)19-17(24)20(14)2/h3-8H,1,9-10H2,2H3,(H,19,22,24)