1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3-benzyl-7-isobutyl-purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-benzyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3-benzyl-7-isobutyl-xanthine Formula: C24H31N5O3 MolecularWeight: 437.53464

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)N4CCCCCC4

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)N4CCCCCC4

InChI

InChI=1S/C24H31N5O3/c1-18(2)14-27-17-25-22-21(27)23(31)29(16-20(30)26-12-8-3-4-9-13-26)24(32)28(22)15-19-10-6-5-7-11-19/h5-7,10-11,17-18H,3-4,8-9,12-16H2,1-2H3