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

Systemtic Name: 1,3-dimethyl-7-(3-oxidanylpropyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C20H26N5O3+ MolecularWeight: 384.45214

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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)CCCO

Isomeric SMILES

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

InChI

InChI=1S/C20H25N5O3/c1-22-18-17(19(27)23(2)20(22)28)25(9-5-11-26)16(21-18)13-24-10-8-14-6-3-4-7-15(14)12-24/h3-4,6-7,26H,5,8-13H2,1-2H3/p+1