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

Systemtic Name: 1,3-dimethyl-7-phenacyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-phenacyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenacyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-phenacyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-phenacyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C25H26N5O3+ MolecularWeight: 444.50564

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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)CC(=O)C5=CC=CC=C5

Isomeric SMILES

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

InChI

InChI=1S/C25H25N5O3/c1-27-23-22(24(32)28(2)25(27)33)30(15-20(31)18-9-4-3-5-10-18)21(26-23)16-29-13-12-17-8-6-7-11-19(17)14-29/h3-11H,12-16H2,1-2H3/p+1