ethanedioate; 9-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylmethyl)purine

Systemtic Name: ethanedioate; 9-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylmethyl)purine Openeye Name: 9-[(4-fluorophenyl)methyl]-8-(4-piperidylmethyl)purine; oxalate CAS Name: 9-[(4-fluorophenyl)methyl]-8-(4-piperidinylmethyl)purine; oxalate IUPAC Name: 9-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylmethyl)purine; oxalate Traditional Name: 9-(4-fluorobenzyl)-8-(4-piperidylmethyl)purine; oxalate Formula: C22H20FN5O8-4 MolecularWeight: 501.421303

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1CC2=NC3=CN=CN=C3N2CC4=CC=C(C=C4)F.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C1CNCCC1CC2=NC3=CN=CN=C3N2CC4=CC=C(C=C4)F.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/C18H20FN5.2C2H2O4/c19-15-3-1-14(2-4-15)11-24-17(9-13-5-7-20-8-6-13)23-16-10-21-12-22-18(16)24;2*3-1(4)2(5)6/h1-4,10,12-13,20H,5-9,11H2;2*(H,3,4)(H,5,6)/p-4