7-butyl-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-butyl-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-butyl-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[(2S,6S)-2,6-dimethyl-4-morpholin-4-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-butyl-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-butyl-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-xanthine Formula: C18H30N5O3+ MolecularWeight: 364.4625

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29N5O3/c1-6-7-8-23-14(11-22-9-12(2)26-13(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