7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 7-butyl-1,3-dimethyl-8-[[(2R)-2-methyl-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C18H30N5O2+ MolecularWeight: 348.4631

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCC[C@H]3C

InChI

InChI=1S/C18H29N5O2/c1-5-6-11-23-14(12-22-10-8-7-9-13(22)2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1