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

Systemtic Name: 1,3-dimethyl-7-(3-oxidanylpropyl)-8-[[4-(phenylmethyl)piperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-xanthine Formula: C22H30N6O3 MolecularWeight: 426.512

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CC4=CC=CC=C4)CCCO

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CC4=CC=CC=C4)CCCO

InChI

InChI=1S/C22H30N6O3/c1-24-20-19(21(30)25(2)22(24)31)28(9-6-14-29)18(23-20)16-27-12-10-26(11-13-27)15-17-7-4-3-5-8-17/h3-5,7-8,29H,6,9-16H2,1-2H3