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

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-(phenylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-(phenylsulfanylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-[(phenylthio)methyl]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-(phenylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-[(phenylthio)methyl]xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O2S/c1-25-20-19(21(27)24-22(25)28)26(14-8-11-16-9-4-2-5-10-16)18(23-20)15-29-17-12-6-3-7-13-17/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,24,27,28)