1,3-dimethyl-7-phenethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-phenethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-phenethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-phenethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-phenethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C25H28N5O2+ MolecularWeight: 430.52212

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC4=CC=CC=C4C3)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC4=CC=CC=C4C3)CCC5=CC=CC=C5

InChI

InChI=1S/C25H27N5O2/c1-27-23-22(24(31)28(2)25(27)32)30(15-12-18-8-4-3-5-9-18)21(26-23)17-29-14-13-19-10-6-7-11-20(19)16-29/h3-11H,12-17H2,1-2H3/p+1