3,7-dimethyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione Openeye Name: 3,7-dimethyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione CAS Name: 3,7-dimethyl-8-(3-phenylpropylthio)purine-2,6-dione IUPAC Name: 3,7-dimethyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione Traditional Name: 3,7-dimethyl-8-(3-phenylpropylthio)xanthine Formula: C16H18N4O2S MolecularWeight: 330.40472

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C16H18N4O2S/c1-19-12-13(20(2)15(22)18-14(12)21)17-16(19)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,21,22)