3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propyl]purine-2,6-dione Openeye Name: 8-[3-(4-benzyl-1-piperidyl)-3-oxo-propyl]-3-butyl-7-isobutyl-purine-2,6-dione CAS Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-[4-(phenylmethyl)-1-piperidinyl]propyl]purine-2,6-dione IUPAC Name: 8-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-butyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[3-(4-benzylpiperidino)-3-keto-propyl]-3-butyl-7-isobutyl-xanthine Formula: C28H39N5O3 MolecularWeight: 493.64096

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCC(CC3)CC4=CC=CC=C4)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCC(CC3)CC4=CC=CC=C4)CC(C)C

InChI

InChI=1S/C28H39N5O3/c1-4-5-15-32-26-25(27(35)30-28(32)36)33(19-20(2)3)23(29-26)11-12-24(34)31-16-13-22(14-17-31)18-21-9-7-6-8-10-21/h6-10,20,22H,4-5,11-19H2,1-3H3,(H,30,35,36)