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

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-isopentyl-3-methyl-purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-isoamyl-3-methyl-xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H32N6O2/c1-17(2)9-10-29-19(24-21-20(29)22(30)25-23(31)26(21)3)16-28-13-11-27(12-14-28)15-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,25,30,31)/p+1