8-(azepan-1-yl)-1,3-dimethyl-7-(2-oxidanyl-2-phenyl-ethyl)purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(2-oxidanyl-2-phenyl-ethyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-(2-hydroxy-2-phenyl-ethyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-(2-hydroxy-2-phenylethyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-(2-hydroxy-2-phenylethyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-(2-hydroxy-2-phenyl-ethyl)-1,3-dimethyl-xanthine Formula: C21H27N5O3 MolecularWeight: 397.47078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC(C4=CC=CC=C4)O

InChI

InChI=1S/C21H27N5O3/c1-23-18-17(19(28)24(2)21(23)29)26(14-16(27)15-10-6-5-7-11-15)20(22-18)25-12-8-3-4-9-13-25/h5-7,10-11,16,27H,3-4,8-9,12-14H2,1-2H3