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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(4-morpholin-4-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)xanthine Formula: C19H23ClN5O3+ MolecularWeight: 404.87062

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCOCC3)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCOCC3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C19H22ClN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-4-3-5-14(20)10-13)15(21-17)12-24-6-8-28-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3/p+1