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

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)-7-(3-phenoxypropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-phenoxypropyl)xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O3/c1-23-11-13-26(14-12-23)20-22-18-17(19(28)25(3)21(29)24(18)2)27(20)10-7-15-30-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3/p+1