8-[6-(hydroxymethyl)-1,4-diazepan-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[6-(hydroxymethyl)-1,4-diazepan-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[6-(hydroxymethyl)-1,4-diazepan-1-yl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[6-(hydroxymethyl)-1,4-diazepan-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[6-(hydroxymethyl)-1,4-diazepan-1-yl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(6-methylol-1,4-diazepan-1-yl)xanthine Formula: C20H26N6O3 MolecularWeight: 398.45884

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC(C3)CO)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC(C3)CO)CC4=CC=CC=C4

InChI

InChI=1S/C20H26N6O3/c1-23-17-16(18(28)24(2)20(23)29)26(12-14-6-4-3-5-7-14)19(22-17)25-9-8-21-10-15(11-25)13-27/h3-7,15,21,27H,8-13H2,1-2H3