3-methyl-7-[(3-methylphenyl)methyl]-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione Openeye Name: 3-methyl-8-(1-methyl-2-oxo-propyl)sulfanyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(3-oxobutan-2-ylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione Traditional Name: 8-[(2-keto-1-methyl-propyl)thio]-3-methyl-7-(3-methylbenzyl)xanthine Formula: C18H20N4O3S MolecularWeight: 372.4414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C(=O)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C(=O)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H20N4O3S/c1-10-6-5-7-13(8-10)9-22-14-15(21(4)17(25)20-16(14)24)19-18(22)26-12(3)11(2)23/h5-8,12H,9H2,1-4H3,(H,20,24,25)