7-[2-[1-(4-bromanyl-3-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[2-[1-(4-bromanyl-3-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-[1-(4-bromo-3-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-[1-(4-bromo-3-methylphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-[1-(4-bromo-3-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl]-1,3-dimethyl-xanthine Formula: C22H22BrN5O3 MolecularWeight: 484.34578

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC(=C(C=C2)Br)C)C)C(=O)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

Isomeric SMILES

CC1=CC(=C(N1C2=CC(=C(C=C2)Br)C)C)C(=O)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C22H22BrN5O3/c1-12-8-15(6-7-17(12)23)28-13(2)9-16(14(28)3)18(29)10-27-11-24-20-19(27)21(30)26(5)22(31)25(20)4/h6-9,11H,10H2,1-5H3