8-[2-(4-chloranyl-3-methyl-phenoxy)ethylsulfanyl]-7-methyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2-(4-chloranyl-3-methyl-phenoxy)ethylsulfanyl]-7-methyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-[2-(4-chloro-3-methyl-phenoxy)ethylsulfanyl]-7-methyl-purine-2,6-dione CAS Name: 8-[2-(4-chloro-3-methylphenoxy)ethylthio]-7-methyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-7-methylpurine-2,6-dione Traditional Name: 3-benzyl-8-[2-(4-chloro-3-methyl-phenoxy)ethylthio]-7-methyl-xanthine Formula: C22H21ClN4O3S MolecularWeight: 456.94514

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCSC2=NC3=C(N2C)C(=O)NC(=O)N3CC4=CC=CC=C4)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OCCSC2=NC3=C(N2C)C(=O)NC(=O)N3CC4=CC=CC=C4)Cl

InChI

InChI=1S/C22H21ClN4O3S/c1-14-12-16(8-9-17(14)23)30-10-11-31-22-24-19-18(26(22)2)20(28)25-21(29)27(19)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,25,28,29)