S-[3-methyl-2,6-bis(oxidanylidene)-1,7-bis(phenylmethyl)purin-8-yl] benzenecarbothioate

Systemtic Name: S-[3-methyl-2,6-bis(oxidanylidene)-1,7-bis(phenylmethyl)purin-8-yl] benzenecarbothioate Openeye Name: S-(1,7-dibenzyl-3-methyl-2,6-dioxo-purin-8-yl) benzenecarbothioate CAS Name: benzenecarbothioic acid S-[3-methyl-2,6-dioxo-1,7-bis(phenylmethyl)-8-purinyl] ester IUPAC Name: S-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl) benzenecarbothioate Traditional Name: thiobenzoic acid S-(1,7-dibenzyl-2,6-diketo-3-methyl-purin-8-yl) ester Formula: C27H22N4O3S MolecularWeight: 482.55358

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SC(=O)C4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SC(=O)C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C27H22N4O3S/c1-29-23-22(24(32)31(27(29)34)18-20-13-7-3-8-14-20)30(17-19-11-5-2-6-12-19)26(28-23)35-25(33)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3