1-methyl-3-(2-methylpropyl)-7-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]purine-2,6-dione

Systemtic Name: 1-methyl-3-(2-methylpropyl)-7-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]purine-2,6-dione Openeye Name: 3-isobutyl-1-methyl-7-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]purine-2,6-dione CAS Name: 1-methyl-3-(2-methylpropyl)-7-[3-[4-(3-phenoxypropyl)-1-piperazinyl]propyl]purine-2,6-dione IUPAC Name: 1-methyl-3-(2-methylpropyl)-7-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]purine-2,6-dione Traditional Name: 3-isobutyl-1-methyl-7-[3-[4-(3-phenoxypropyl)piperazino]propyl]xanthine Formula: C26H38N6O3 MolecularWeight: 482.61832

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)CCCOC4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)CCCOC4=CC=CC=C4

InChI

InChI=1S/C26H38N6O3/c1-21(2)19-32-24-23(25(33)28(3)26(32)34)31(20-27-24)13-7-11-29-14-16-30(17-15-29)12-8-18-35-22-9-5-4-6-10-22/h4-6,9-10,20-21H,7-8,11-19H2,1-3H3