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

Systemtic Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-isopentyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-isoamyl-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C18H30N5O2+ MolecularWeight: 348.4631

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3

InChI

InChI=1S/C18H29N5O2/c1-13(2)8-11-23-14(12-22-9-6-5-7-10-22)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3/p+1