8-[3-(azepan-1-yl)-3-oxidanylidene-propyl]-3-butyl-7-(2-methylpropyl)purine-2,6-dione

Systemtic Name: 8-[3-(azepan-1-yl)-3-oxidanylidene-propyl]-3-butyl-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[3-(azepan-1-yl)-3-oxo-propyl]-3-butyl-7-isobutyl-purine-2,6-dione CAS Name: 8-[3-(1-azepanyl)-3-oxopropyl]-3-butyl-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[3-(azepan-1-yl)-3-oxopropyl]-3-butyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[3-(azepan-1-yl)-3-keto-propyl]-3-butyl-7-isobutyl-xanthine Formula: C22H35N5O3 MolecularWeight: 417.545

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCCCCC3)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCCCCC3)CC(C)C

InChI

InChI=1S/C22H35N5O3/c1-4-5-14-26-20-19(21(29)24-22(26)30)27(15-16(2)3)17(23-20)10-11-18(28)25-12-8-6-7-9-13-25/h16H,4-15H2,1-3H3,(H,24,29,30)