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

Systemtic Name: 1,3-dimethyl-7-pentyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-pentyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-pentyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-pentyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 7-amyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC4=CC=CC=C4C3

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC4=CC=CC=C4C3

InChI

InChI=1S/C22H29N5O2/c1-4-5-8-12-27-18(15-26-13-11-16-9-6-7-10-17(16)14-26)23-20-19(27)21(28)25(3)22(29)24(20)2/h6-7,9-10H,4-5,8,11-15H2,1-3H3/p+1