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

Systemtic Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-[4-(phenylmethyl)piperazin-1-yl]propyl]purine-2,6-dione Openeye Name: 8-[3-(4-benzylpiperazin-1-yl)-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-piperazinyl]propyl]purine-2,6-dione IUPAC Name: 8-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-butyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[3-(4-benzylpiperazino)-3-keto-propyl]-3-butyl-7-isobutyl-xanthine Formula: C27H38N6O3 MolecularWeight: 494.62902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCN(CC3)CC4=CC=CC=C4)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCN(CC3)CC4=CC=CC=C4)CC(C)C

InChI

InChI=1S/C27H38N6O3/c1-4-5-13-32-25-24(26(35)29-27(32)36)33(18-20(2)3)22(28-25)11-12-23(34)31-16-14-30(15-17-31)19-21-9-7-6-8-10-21/h6-10,20H,4-5,11-19H2,1-3H3,(H,29,35,36)