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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C20H25ClN5O2+ MolecularWeight: 402.8978

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C20H24ClN5O2/c1-23-18-17(19(27)24(2)20(23)28)26(12-14-7-6-8-15(21)11-14)16(22-18)13-25-9-4-3-5-10-25/h6-8,11H,3-5,9-10,12-13H2,1-2H3/p+1