3-(2-methoxyethyl)-8-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-(2-methoxyethyl)-8-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-(2-methoxyethyl)-8-[3-nitro-4-(p-tolylsulfanyl)phenyl]purine-2,6-dione CAS Name: 3-(2-methoxyethyl)-8-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-(2-methoxyethyl)-8-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]purine-2,6-dione Traditional Name: 7-benzyl-3-(2-methoxyethyl)-8-[3-nitro-4-(p-tolylthio)phenyl]xanthine Formula: C28H25N5O5S MolecularWeight: 543.5936

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=NC4=C(N3CC5=CC=CC=C5)C(=O)NC(=O)N4CCOC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=NC4=C(N3CC5=CC=CC=C5)C(=O)NC(=O)N4CCOC)[N+](=O)[O-]

InChI

InChI=1S/C28H25N5O5S/c1-18-8-11-21(12-9-18)39-23-13-10-20(16-22(23)33(36)37)25-29-26-24(32(25)17-19-6-4-3-5-7-19)27(34)30-28(35)31(26)14-15-38-2/h3-13,16H,14-15,17H2,1-2H3,(H,30,34,35)