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

Systemtic Name: 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[4-(2-hydroxyethyl)piperazino]methyl]-1,3-dimethyl-xanthine Formula: C21H28N6O3 MolecularWeight: 412.48542

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O3/c1-23-19-18(20(29)24(2)21(23)30)27(14-16-6-4-3-5-7-16)17(22-19)15-26-10-8-25(9-11-26)12-13-28/h3-7,28H,8-15H2,1-2H3