8-(1,3-benzodioxol-5-ylmethylamino)-1-[(4-fluorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(4-fluorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(4-fluorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(4-fluorobenzyl)-3,7-dimethyl-8-(piperonylamino)xanthine Formula: C22H20FN5O4 MolecularWeight: 437.423703

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCC3=CC4=C(C=C3)OCO4)N(C(=O)N(C2=O)CC5=CC=C(C=C5)F)C

Isomeric SMILES

CN1C2=C(N=C1NCC3=CC4=C(C=C3)OCO4)N(C(=O)N(C2=O)CC5=CC=C(C=C5)F)C

InChI

InChI=1S/C22H20FN5O4/c1-26-18-19(25-21(26)24-10-14-5-8-16-17(9-14)32-12-31-16)27(2)22(30)28(20(18)29)11-13-3-6-15(23)7-4-13/h3-9H,10-12H2,1-2H3,(H,24,25)