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

Systemtic Name: 1,3-dimethyl-7-(3-phenylpropyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(3-phenylpropyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-phenylpropyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-phenylpropyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-phenylpropyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C26H30N5O2+ MolecularWeight: 444.5487

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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)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC4=CC=CC=C4C3)CCCC5=CC=CC=C5

InChI

InChI=1S/C26H29N5O2/c1-28-24-23(25(32)29(2)26(28)33)31(15-8-11-19-9-4-3-5-10-19)22(27-24)18-30-16-14-20-12-6-7-13-21(20)17-30/h3-7,9-10,12-13H,8,11,14-18H2,1-2H3/p+1