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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)CC4=CC=CC=C4

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)CC4=CC=CC=C4

InChI

InChI=1S/C22H20ClN5O4/c1-2-3-11-26-20-18(21(29)25-22(26)30)27(13-14-7-5-4-6-8-14)19(24-20)16-12-15(28(31)32)9-10-17(16)23/h4-10,12H,2-3,11,13H2,1H3,(H,25,29,30)