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

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-3,7-bis(2-methylpropyl)purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3,7-diisobutyl-purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-3,7-bis(2-methylpropyl)purine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-bis(2-methylpropyl)purine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3,7-diisobutyl-xanthine Formula: C21H33N5O3 MolecularWeight: 403.51842

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC(=O)N3CCCCCC3

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC(=O)N3CCCCCC3

InChI

InChI=1S/C21H33N5O3/c1-15(2)11-24-14-22-19-18(24)20(28)26(21(29)25(19)12-16(3)4)13-17(27)23-9-7-5-6-8-10-23/h14-16H,5-13H2,1-4H3