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

Systemtic Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 7-isopentyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 7-isoamyl-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:

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC4=CC=CC=C4C3

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC4=CC=CC=C4C3

InChI

InChI=1S/C22H29N5O2/c1-15(2)9-12-27-18(14-26-11-10-16-7-5-6-8-17(16)13-26)23-20-19(27)21(28)25(4)22(29)24(20)3/h5-8,15H,9-14H2,1-4H3/p+1