8-(4-methylsulfanylphenyl)-3-(phenylmethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 8-(4-methylsulfanylphenyl)-3-(phenylmethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-(4-methylsulfanylphenyl)-7-propyl-purine-2,6-dione CAS Name: 8-[4-(methylthio)phenyl]-3-(phenylmethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-(4-methylsulfanylphenyl)-7-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-[4-(methylthio)phenyl]-7-propyl-xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1C3=CC=C(C=C3)SC)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

CCCN1C2=C(N=C1C3=CC=C(C=C3)SC)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O2S/c1-3-13-25-18-20(23-19(25)16-9-11-17(29-2)12-10-16)26(22(28)24-21(18)27)14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,24,27,28)