3-methyl-8-[(4-nitrophenyl)methylsulfanyl]-7-phenethyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[(4-nitrophenyl)methylsulfanyl]-7-phenethyl-purine-2,6-dione Openeye Name: 3-methyl-8-[(4-nitrophenyl)methylsulfanyl]-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-[(4-nitrophenyl)methylthio]-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-[(4-nitrophenyl)methylsulfanyl]-7-phenethylpurine-2,6-dione Traditional Name: 3-methyl-8-[(4-nitrobenzyl)thio]-7-phenethyl-xanthine Formula: C21H19N5O4S MolecularWeight: 437.47166

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=C4

InChI

InChI=1S/C21H19N5O4S/c1-24-18-17(19(27)23-20(24)28)25(12-11-14-5-3-2-4-6-14)21(22-18)31-13-15-7-9-16(10-8-15)26(29)30/h2-10H,11-13H2,1H3,(H,23,27,28)