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

Systemtic Name: 3-methyl-7-[2-(4-nitrophenyl)ethyl]-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-3-methyl-7-[2-(4-nitrophenyl)ethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-(4-nitrophenyl)ethyl]-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-3-methyl-7-[2-(4-nitrophenyl)ethyl]purine-2,6-dione Traditional Name: 8-(benzylthio)-3-methyl-7-[2-(4-nitrophenyl)ethyl]xanthine Formula: C21H19N5O4S MolecularWeight: 437.47166

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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