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

Systemtic Name: 1,3-dimethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]-7-propan-2-yl-purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-isopropyl-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-7-propan-2-ylpurine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-isopropyl-1,3-dimethyl-xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H30N6O2/c1-16(2)28-18(23-20-19(28)21(29)25(4)22(30)24(20)3)15-27-12-10-26(11-13-27)14-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3/p+1