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

Systemtic Name: 3-methyl-7-(3-phenoxypropyl)-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-phenoxypropyl)-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenoxypropyl)xanthine Formula: C26H31N6O3+ MolecularWeight: 475.56274

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCCOC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCCOC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O3/c1-29-23-22(24(33)28-26(29)34)32(13-8-18-35-21-11-6-3-7-12-21)25(27-23)31-16-14-30(15-17-31)19-20-9-4-2-5-10-20/h2-7,9-12H,8,13-19H2,1H3,(H,28,33,34)/p+1