3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-(3-phenoxypropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCCOC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCCOC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H26N6O3/c1-23-10-12-25(13-11-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)9-6-14-29-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,27,28)/p+1