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

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3-benzyl-7-isopentyl-purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-benzyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3-benzyl-7-isoamyl-xanthine Formula: C25H33N5O3 MolecularWeight: 451.56122

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H33N5O3/c1-19(2)12-15-28-18-26-23-22(28)24(32)30(17-21(31)27-13-8-3-4-9-14-27)25(33)29(23)16-20-10-6-5-7-11-20/h5-7,10-11,18-19H,3-4,8-9,12-17H2,1-2H3