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

Systemtic Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxidanylidene-propyl]-7-pentyl-purine-2,6-dione Openeye Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propyl]-7-pentyl-purine-2,6-dione CAS Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione IUPAC Name: 3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-3-butyl-8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-keto-propyl]xanthine Formula: C26H35N5O3 MolecularWeight: 465.5878

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C26H35N5O3/c1-3-5-9-16-30-21(27-24-23(30)25(33)28-26(34)31(24)15-6-4-2)12-13-22(32)29-17-14-19-10-7-8-11-20(19)18-29/h7-8,10-11H,3-6,9,12-18H2,1-2H3,(H,28,33,34)