3-methyl-7-(3-phenylpropyl)-8-propan-2-ylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-propan-2-ylsulfanyl-purine-2,6-dione Openeye Name: 8-isopropylsulfanyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-(propan-2-ylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-propan-2-ylsulfanylpurine-2,6-dione Traditional Name: 8-(isopropylthio)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)SC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

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