8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione

Systemtic Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione Openeye Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione CAS Name: 8-[[(3S,5S)-3,5-dimethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione IUPAC Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione Traditional Name: 8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-xanthine Formula: C18H30N5O2+ MolecularWeight: 348.4631

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC(CC(C3)C)C

Isomeric SMILES

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3C[C@H](C[C@@H](C3)C)C

InChI

InChI=1S/C18H29N5O2/c1-6-7-23-14(11-22-9-12(2)8-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t12-,13-/m0/s1