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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C23H32N6O2/c1-17(2)10-11-29-19-20(25(3)23(31)26(4)21(19)30)24-22(29)28-14-12-27(13-15-28)16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3/p+1