1,3-dimethyl-7-[(2R)-3-oxidanylidenebutan-2-yl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2R)-3-oxidanylidenebutan-2-yl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(1R)-1-methyl-2-oxo-propyl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-[(1R)-2-keto-1-methyl-propyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C17H26N5O3+ MolecularWeight: 348.42004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3

Isomeric SMILES

C[C@H](C(=O)C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCCCC3

InChI

InChI=1S/C17H25N5O3/c1-11(12(2)23)22-13(10-21-8-6-5-7-9-21)18-15-14(22)16(24)20(4)17(25)19(15)3/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1