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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCC5=CC=CC=C5C4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCC5=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)/p+1