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

Systemtic Name: 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-(3-phenylpropylthio)-7-propan-2-ylpurine-2,6-dione IUPAC Name: 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-3-methyl-8-(3-phenylpropylthio)xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H22N4O2S/c1-12(2)22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,20,23,24)