8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-purine-2,6-dione

Systemtic Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-purine-2,6-dione Openeye Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 8-[4-[(2-fluorophenyl)methyl]-1-piperazinyl]-3-methyl-7-pentylpurine-2,6-dione IUPAC Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[4-(2-fluorobenzyl)piperazino]-3-methyl-xanthine Formula: C22H29FN6O2 MolecularWeight: 428.503063

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H29FN6O2/c1-3-4-7-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)15-16-8-5-6-9-17(16)23/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,25,30,31)