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

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C20H24ClFN5O2+ MolecularWeight: 420.888263

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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=C(C=CC=C4Cl)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C20H23ClFN5O2/c1-24-18-17(19(28)25(2)20(24)29)27(11-13-14(21)7-6-8-15(13)22)16(23-18)12-26-9-4-3-5-10-26/h6-8H,3-5,9-12H2,1-2H3/p+1