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

Systemtic Name: 8-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-pentyl-purine-2,6-dione Openeye Name: 8-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 8-[4-[(4-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-pentylpurine-2,6-dione IUPAC Name: 8-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[4-(4-fluorobenzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C22H30FN6O2+ MolecularWeight: 429.511003

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H29FN6O2/c1-3-4-5-10-29-18-19(26(2)22(31)25-20(18)30)24-21(29)28-13-11-27(12-14-28)15-16-6-8-17(23)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H,25,30,31)/p+1