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

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3-benzyl-7-ethyl-purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3-benzyl-7-ethyl-xanthine Formula: C22H27N5O3 MolecularWeight: 409.48148

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)N4CCCCCC4

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)N4CCCCCC4

InChI

InChI=1S/C22H27N5O3/c1-2-24-16-23-20-19(24)21(29)27(15-18(28)25-12-8-3-4-9-13-25)22(30)26(20)14-17-10-6-5-7-11-17/h5-7,10-11,16H,2-4,8-9,12-15H2,1H3