1,3-dimethyl-8-(phenylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(phenylmethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(phenylmethylthio)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(benzylthio)-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C23H24N4O2S MolecularWeight: 420.52726

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C23H24N4O2S/c1-25-20-19(21(28)26(2)23(25)29)27(15-9-14-17-10-5-3-6-11-17)22(24-20)30-16-18-12-7-4-8-13-18/h3-8,10-13H,9,14-16H2,1-2H3