8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[2-[(4-chlorophenyl)thio]ethylamino]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[2-[(4-chlorophenyl)thio]ethylamino]-1,3-dimethyl-xanthine Formula: C22H22ClN5O2S MolecularWeight: 455.96038

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCSC3=CC=C(C=C3)Cl)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCSC3=CC=C(C=C3)Cl)CC4=CC=CC=C4

InChI

InChI=1S/C22H22ClN5O2S/c1-26-19-18(20(29)27(2)22(26)30)28(14-15-6-4-3-5-7-15)21(25-19)24-12-13-31-17-10-8-16(23)9-11-17/h3-11H,12-14H2,1-2H3,(H,24,25)