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

Systemtic Name: 7-butyl-8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-butyl-8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[(3R,5R)-3,5-dimethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-butyl-8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-butyl-8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C19H32N5O2+ MolecularWeight: 362.48968

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC(CC(C3)C)C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3C[C@@H](C[C@H](C3)C)C

InChI

InChI=1S/C19H31N5O2/c1-6-7-8-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t13-,14-/m1/s1