3-methyl-7-[(2R)-2-oxidanyl-3-piperidin-1-ium-1-yl-propyl]-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2R)-2-oxidanyl-3-piperidin-1-ium-1-yl-propyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-piperidin-1-ium-1-yl-propyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(1-piperidin-1-iumyl)propyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-piperidin-1-ium-1-yl-propyl]-3-methyl-8-piperidino-xanthine Formula: C19H31N6O3+ MolecularWeight: 391.48784

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(C[NH+]4CCCCC4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)C[C@H](C[NH+]4CCCCC4)O

InChI

InChI=1S/C19H30N6O3/c1-22-16-15(17(27)21-19(22)28)25(18(20-16)24-10-6-3-7-11-24)13-14(26)12-23-8-4-2-5-9-23/h14,26H,2-13H2,1H3,(H,21,27,28)/p+1/t14-/m0/s1