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

Systemtic Name: 7-(2-methoxyethyl)-3-propyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 7-(2-methoxyethyl)-3-propyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-3-propyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 7-(2-methoxyethyl)-3-propyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 7-(2-methoxyethyl)-3-propyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C21H28N5O3+ MolecularWeight: 398.47872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC4=CC=CC=C4C3)CCOC

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC4=CC=CC=C4C3)CCOC

InChI

InChI=1S/C21H27N5O3/c1-3-9-26-19-18(20(27)23-21(26)28)25(11-12-29-2)17(22-19)14-24-10-8-15-6-4-5-7-16(15)13-24/h4-7H,3,8-14H2,1-2H3,(H,23,27,28)/p+1