1-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 3,7-dibenzyl-1-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 1-[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]-3,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 3,7-dibenzyl-1-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3,7-dibenzyl-1-[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]xanthine Formula: C26H29N6O3+ MolecularWeight: 473.54686

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CC4=CC=CC=C4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CC4=CC=CC=C4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C26H28N6O3/c1-28-12-14-29(15-13-28)22(33)18-32-25(34)23-24(27-19-30(23)16-20-8-4-2-5-9-20)31(26(32)35)17-21-10-6-3-7-11-21/h2-11,19H,12-18H2,1H3/p+1