8-[2-[(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione

Systemtic Name: 8-[2-[(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione Openeye Name: 8-[2-[(3-bromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-purine-2,6-dione CAS Name: 8-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[2-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione Traditional Name: 8-[N'-[(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-xanthine Formula: C22H21BrN6O5 MolecularWeight: 529.34334

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NNC=C3C=C(C=CC3=O)Br)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NNC=C3C=C(C=CC3=O)Br)CC(COC4=CC=CC=C4)O

InChI

InChI=1S/C22H21BrN6O5/c1-28-19-18(20(32)26-22(28)33)29(11-15(30)12-34-16-5-3-2-4-6-16)21(25-19)27-24-10-13-9-14(23)7-8-17(13)31/h2-10,15,24,30H,11-12H2,1H3,(H,25,27)(H,26,32,33)