1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-(3-oxidanylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-(3-oxidanylpropyl)purine-2,6-dione Openeye Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[[(2R)-2-methyl-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C17H28N5O3+ MolecularWeight: 350.43592

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=NC3=C(N2CCCO)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@@H]1CCCC[NH+]1CC2=NC3=C(N2CCCO)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C17H27N5O3/c1-12-7-4-5-8-21(12)11-13-18-15-14(22(13)9-6-10-23)16(24)20(3)17(25)19(15)2/h12,23H,4-11H2,1-3H3/p+1/t12-/m1/s1