8-bromanyl-1-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-bromanyl-1-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 3,7-dibenzyl-8-bromo-1-[2-(4-nitrophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 8-bromo-1-[2-(4-nitrophenyl)-2-oxoethyl]-3,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 3,7-dibenzyl-8-bromo-1-[2-(4-nitrophenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3,7-dibenzyl-8-bromo-1-[2-keto-2-(4-nitrophenyl)ethyl]xanthine Formula: C27H20BrN5O5 MolecularWeight: 574.3822

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5

InChI

InChI=1S/C27H20BrN5O5/c28-26-29-24-23(30(26)15-18-7-3-1-4-8-18)25(35)32(27(36)31(24)16-19-9-5-2-6-10-19)17-22(34)20-11-13-21(14-12-20)33(37)38/h1-14H,15-17H2