8-bromanyl-3-methyl-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-3-methyl-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-bromo-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-bromo-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-bromo-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-bromo-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-xanthine Formula: C16H17BrN4O4 MolecularWeight: 409.23458

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2Br)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2Br)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C16H17BrN4O4/c1-9-3-5-11(6-4-9)25-8-10(22)7-21-12-13(18-15(21)17)20(2)16(24)19-14(12)23/h3-6,10,22H,7-8H2,1-2H3,(H,19,23,24)