1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(1-methyl-2-oxo-propyl)sulfanyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(3-oxobutan-2-ylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione Traditional Name: 8-[(2-keto-1-methyl-propyl)thio]-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C19H22N4O3S MolecularWeight: 386.46798

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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)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C(=O)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C19H22N4O3S/c1-11-7-6-8-14(9-11)10-23-15-16(20-18(23)27-13(3)12(2)24)21(4)19(26)22(5)17(15)25/h6-9,13H,10H2,1-5H3