7-butyl-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)purine-2,6-dione CAS Name: 7-butyl-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)xanthine Formula: C26H29N5O2 MolecularWeight: 443.54076

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCC5=CC=CC=C5C4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCC5=CC=CC=C5C4

InChI

InChI=1S/C26H29N5O2/c1-2-3-14-30-22(18-29-15-13-20-11-7-8-12-21(20)17-29)27-24-23(30)25(32)28-26(33)31(24)16-19-9-5-4-6-10-19/h4-12H,2-3,13-18H2,1H3,(H,28,32,33)