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

Systemtic Name: S-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl] benzenecarbothioate Openeye Name: S-[(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)methyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]methyl] ester IUPAC Name: S-[(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)methyl] ester Formula: C21H18N4O3S MolecularWeight: 406.45762

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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)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC(=O)C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C21H18N4O3S/c1-24-18-17(19(26)23-21(24)28)25(12-14-8-4-2-5-9-14)16(22-18)13-29-20(27)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,23,26,28)