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

Systemtic Name: 3-butyl-8-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]-7-pentyl-purine-2,6-dione Openeye Name: 3-butyl-8-[3-nitro-4-(p-tolylsulfanyl)phenyl]-7-pentyl-purine-2,6-dione CAS Name: 3-butyl-8-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-7-pentylpurine-2,6-dione IUPAC Name: 3-butyl-8-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-3-butyl-8-[3-nitro-4-(p-tolylthio)phenyl]xanthine Formula: C27H31N5O4S MolecularWeight: 521.63114

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1C3=CC(=C(C=C3)SC4=CC=C(C=C4)C)[N+](=O)[O-])N(C(=O)NC2=O)CCCC

Isomeric SMILES

CCCCCN1C2=C(N=C1C3=CC(=C(C=C3)SC4=CC=C(C=C4)C)[N+](=O)[O-])N(C(=O)NC2=O)CCCC

InChI

InChI=1S/C27H31N5O4S/c1-4-6-8-16-30-23-25(31(15-7-5-2)27(34)29-26(23)33)28-24(30)19-11-14-22(21(17-19)32(35)36)37-20-12-9-18(3)10-13-20/h9-14,17H,4-8,15-16H2,1-3H3,(H,29,33,34)