7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C18H21ClFN6O2+ MolecularWeight: 407.849743

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H20ClFN6O2/c1-23-6-8-25(9-7-23)17-21-15-14(16(27)22-18(28)24(15)2)26(17)10-11-12(19)4-3-5-13(11)20/h3-5H,6-10H2,1-2H3,(H,22,27,28)/p+1