1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(1-methylpyridin-1-ium-3-yl)methoxy]purine-2,6-dione

Systemtic Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(1-methylpyridin-1-ium-3-yl)methoxy]purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(1-methylpyridin-1-ium-3-yl)methoxy]purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(1-methyl-3-pyridin-1-iumyl)methoxy]purine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(1-methylpyridin-1-ium-3-yl)methoxy]purine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-3,7-dimethyl-8-[(1-methylpyridin-1-ium-3-yl)methoxy]xanthine Formula: C21H21BrN5O3+ MolecularWeight: 471.32714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1OCC3=C[N+](=CC=C3)C)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Br)C

Isomeric SMILES

CN1C2=C(N=C1OCC3=C[N+](=CC=C3)C)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Br)C

InChI

InChI=1S/C21H21BrN5O3/c1-24-10-4-5-15(11-24)13-30-20-23-18-17(25(20)2)19(28)27(21(29)26(18)3)12-14-6-8-16(22)9-7-14/h4-11H,12-13H2,1-3H3/q+1