3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]purine-2,6-dione Openeye Name: 3-butyl-7-isobutyl-8-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]purine-2,6-dione CAS Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]purine-2,6-dione IUPAC Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]purine-2,6-dione Traditional Name: 3-butyl-7-isobutyl-8-[3-keto-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]xanthine Formula: C27H35N5O3 MolecularWeight: 477.5985

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H35N5O3/c1-4-5-15-31-25-24(26(34)29-27(31)35)32(18-19(2)3)22(28-25)11-12-23(33)30-16-13-21(14-17-30)20-9-7-6-8-10-20/h6-10,13,19H,4-5,11-12,14-18H2,1-3H3,(H,29,34,35)