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

Systemtic Name: S-[[3-methyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl] benzenecarbothioate Openeye Name: S-[(7-isopentyl-3-methyl-2,6-dioxo-purin-8-yl)methyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]methyl] ester IUPAC Name: S-[[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(7-isoamyl-2,6-diketo-3-methyl-purin-8-yl)methyl] ester Formula: C19H22N4O3S MolecularWeight: 386.46798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2C)CSC(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2C)CSC(=O)C3=CC=CC=C3

InChI

InChI=1S/C19H22N4O3S/c1-12(2)9-10-23-14(11-27-18(25)13-7-5-4-6-8-13)20-16-15(23)17(24)21-19(26)22(16)3/h4-8,12H,9-11H2,1-3H3,(H,21,24,26)