1,3-dimethyl-7-[(2S)-3-(4-methylpiperidin-1-ium-1-yl)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(4-methylpiperidin-1-ium-1-yl)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(4-methyl-1-piperidin-1-iumyl)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]-1,3-dimethyl-xanthine Formula: C16H26N5O3+ MolecularWeight: 336.40934

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)O

Isomeric SMILES

CC1CC[NH+](CC1)C[C@H](CN2C=NC3=C2C(=O)N(C(=O)N3C)C)O

InChI

InChI=1S/C16H25N5O3/c1-11-4-6-20(7-5-11)8-12(22)9-21-10-17-14-13(21)15(23)19(3)16(24)18(14)2/h10-12,22H,4-9H2,1-3H3/p+1/t12-/m1/s1