1-[2,3-bis(oxidanyl)propyl]-8-bromanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2,3-bis(oxidanyl)propyl]-8-bromanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-bromo-1-(2,3-dihydroxypropyl)-3-methyl-purine-2,6-dione CAS Name: 8-bromo-1-(2,3-dihydroxypropyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-bromo-1-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-bromo-1-glyceryl-3-methyl-xanthine Formula: C16H17BrN4O4 MolecularWeight: 409.23458

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC(CO)O)N(C(=N2)Br)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(CO)O)N(C(=N2)Br)CC3=CC=CC=C3

InChI

InChI=1S/C16H17BrN4O4/c1-19-13-12(14(24)21(16(19)25)8-11(23)9-22)20(15(17)18-13)7-10-5-3-2-4-6-10/h2-6,11,22-23H,7-9H2,1H3