8-(2-chloranyl-5-nitro-phenyl)-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(2-chloranyl-5-nitro-phenyl)-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-(2-chloro-5-nitro-phenyl)-7-isobutyl-purine-2,6-dione CAS Name: 8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-8-(2-chloro-5-nitro-phenyl)-7-isobutyl-xanthine Formula: C22H20ClN5O4 MolecularWeight: 453.8783

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1C3=C(C=CC(=C3)[N+](=O)[O-])Cl)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C2=C(N=C1C3=C(C=CC(=C3)[N+](=O)[O-])Cl)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H20ClN5O4/c1-13(2)11-26-18-20(24-19(26)16-10-15(28(31)32)8-9-17(16)23)27(22(30)25-21(18)29)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,25,29,30)