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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

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