3-methyl-8-(phenylmethylsulfanyl)-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(phenylmethylsulfanyl)-7-propan-2-yl-purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-isopropyl-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-(phenylmethylthio)-7-propan-2-ylpurine-2,6-dione IUPAC Name: 8-benzylsulfanyl-3-methyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-isopropyl-3-methyl-xanthine Formula: C16H18N4O2S MolecularWeight: 330.40472

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C16H18N4O2S/c1-10(2)20-12-13(19(3)15(22)18-14(12)21)17-16(20)23-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)