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

Systemtic Name: 8-(2-chloranyl-5-nitro-phenyl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(2-chloro-5-nitro-phenyl)-3-(2-methoxyethyl)purine-2,6-dione CAS Name: 8-(2-chloro-5-nitrophenyl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(2-chloro-5-nitrophenyl)-3-(2-methoxyethyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(2-chloro-5-nitro-phenyl)-3-(2-methoxyethyl)xanthine Formula: C21H18ClN5O5 MolecularWeight: 455.85112

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)CC4=CC=CC=C4

Isomeric SMILES

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)CC4=CC=CC=C4

InChI

InChI=1S/C21H18ClN5O5/c1-32-10-9-25-19-17(20(28)24-21(25)29)26(12-13-5-3-2-4-6-13)18(23-19)15-11-14(27(30)31)7-8-16(15)22/h2-8,11H,9-10,12H2,1H3,(H,24,28,29)