1,3-dimethyl-7-(2-methylpropyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(2-methylpropyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-isobutyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(2-methylpropyl)-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(2-methylpropyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-isobutyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C17H28N5O2+ MolecularWeight: 334.43652

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3

Isomeric SMILES

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3

InChI

InChI=1S/C17H27N5O2/c1-12(2)10-22-13(11-21-8-6-5-7-9-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1