7-(3-methylbutyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(3-methylbutyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[2-keto-2-(4-methylpiperidino)ethyl]xanthine Formula: C25H33N5O3 MolecularWeight: 451.56122

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC1CCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C25H33N5O3/c1-18(2)9-12-28-17-26-23-22(28)24(32)30(16-21(31)27-13-10-19(3)11-14-27)25(33)29(23)15-20-7-5-4-6-8-20/h4-8,17-19H,9-16H2,1-3H3