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

Systemtic Name: 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxidanylidenebutan-2-yl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(1S)-1-methyl-2-oxo-propyl]-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[(2S)-2-methyl-1-piperidin-1-iumyl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione Traditional Name: 7-[(1S)-2-keto-1-methyl-propyl]-1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C18H28N5O3+ MolecularWeight: 362.44662

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=NC3=C(N2C(C)C(=O)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@H]1CCCC[NH+]1CC2=NC3=C(N2[C@@H](C)C(=O)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C18H27N5O3/c1-11-8-6-7-9-22(11)10-14-19-16-15(23(14)12(2)13(3)24)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12-/m0/s1