1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

Systemtic Name: 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Openeye Name: 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(4-morpholin-4-iumyl)propylamino]purine-2,6-dione IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 1-(2,4-dichlorobenzyl)-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C21H27Cl2N6O3+ MolecularWeight: 482.38348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=C(C=C(C=C4)Cl)Cl)C

Isomeric SMILES

CN1C2=C(N=C1NCCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=C(C=C(C=C4)Cl)Cl)C

InChI

InChI=1S/C21H26Cl2N6O3/c1-26-17-18(25-20(26)24-6-3-7-28-8-10-32-11-9-28)27(2)21(31)29(19(17)30)13-14-4-5-15(22)12-16(14)23/h4-5,12H,3,6-11,13H2,1-2H3,(H,24,25)/p+1