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

Systemtic Name: 3-butyl-8-[3-(2-methylpiperidin-1-yl)-3-oxidanylidene-propyl]-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 3-butyl-7-isobutyl-8-[3-(2-methyl-1-piperidyl)-3-oxo-propyl]purine-2,6-dione CAS Name: 3-butyl-8-[3-(2-methyl-1-piperidinyl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 3-butyl-8-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-butyl-7-isobutyl-8-[3-keto-3-(2-methylpiperidino)propyl]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)N3CCCCC3C)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCCCC3C)CC(C)C

InChI

InChI=1S/C22H35N5O3/c1-5-6-12-26-20-19(21(29)24-22(26)30)27(14-15(2)3)17(23-20)10-11-18(28)25-13-8-7-9-16(25)4/h15-16H,5-14H2,1-4H3,(H,24,29,30)