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

Systemtic Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Openeye Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-[3-(4-morpholin-4-iumyl)propylamino]purine-2,6-dione IUPAC Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 1-(4-chlorobenzyl)-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C21H28ClN6O3+ MolecularWeight: 447.93842

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27ClN6O3/c1-25-17-18(24-20(25)23-8-3-9-27-10-12-31-13-11-27)26(2)21(30)28(19(17)29)14-15-4-6-16(22)7-5-15/h4-7H,3,8-14H2,1-2H3,(H,23,24)/p+1