1,3-dimethyl-8-(3-oxidanylidenebutan-2-ylsulfanyl)-7-(phenylmethyl)purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C(=O)C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

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