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

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-methyl-1-piperazin-4-iumyl)methyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H26N6O2/c1-22-9-11-25(12-10-22)14-16-21-18-17(19(27)24(3)20(28)23(18)2)26(16)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3/p+1