7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-pentyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 8-(4-amylpiperazin-4-ium-1-yl)-7-(2,5-dimethylbenzyl)-3-methyl-xanthine Formula: C24H35N6O2+ MolecularWeight: 439.5737

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC(=C4)C)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC(=C4)C)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C24H34N6O2/c1-5-6-7-10-28-11-13-29(14-12-28)23-25-21-20(22(31)26-24(32)27(21)4)30(23)16-19-15-17(2)8-9-18(19)3/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,26,31,32)/p+1