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

Systemtic Name: 8-[3-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[3-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[3-[(4-hydroxyphenyl)methyl]-1-piperazinyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[3-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[3-(4-hydroxybenzyl)piperazino]-1,3-dimethyl-xanthine Formula: C25H28N6O3 MolecularWeight: 460.52822

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNC(C3)CC4=CC=C(C=C4)O)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNC(C3)CC4=CC=C(C=C4)O)CC5=CC=CC=C5

InChI

InChI=1S/C25H28N6O3/c1-28-22-21(23(33)29(2)25(28)34)31(15-18-6-4-3-5-7-18)24(27-22)30-13-12-26-19(16-30)14-17-8-10-20(32)11-9-17/h3-11,19,26,32H,12-16H2,1-2H3