3-methyl-7-[3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-[4-(phenylmethyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-xanthine Formula: C27H32N6O4 MolecularWeight: 504.58078

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C27H32N6O4/c1-19-7-6-10-22(15-19)37-18-21(34)17-33-23-24(30(2)27(36)29-25(23)35)28-26(33)32-13-11-31(12-14-32)16-20-8-4-3-5-9-20/h3-10,15,21,34H,11-14,16-18H2,1-2H3,(H,29,35,36)