L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-pyridinylcarbonyl)-1-piperazinyl)-, 5-nitrate, hydrochloride

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Basic information

CAS: 134186-04-2
Standard SMILES: Cl.O=C(c1cccnc1)N1CCN([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])CC1
InChIKey: SCPXLHIFEKZWEO-FFIJQSHZSA-N
Molecular formula: C16H21ClN4O6
Average molar mass: 400.8 g/mol
Monoisotopic mass: 400.1149621

Names & identifiers

Preferred name: L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-pyridinylcarbonyl)-1-piperazinyl)-, 5-nitrate, hydrochloride
IUPAC: [(3S,3aR,6S,6aS)-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

Names & synonyms

5-Deoxy-5-(4-(pyridin-3-yl)carbonylpiperazin-1-yl)-1,4:3,6-dianhydro-L-iditol 2-nitrate HCl134186-04-2L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-pyridinylcarbonyl)-1-piperazinyl)-, 5-nitrate, hydrochlorideRefChem:350739DTXSID009284971,4:3,6-Dianhydro-2-deoxy-5-O-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-L-iditol--hydrogen chloride (1/1)1,4:3,6-Dianhydro-2-deoxy-5-O-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]hexitol--hydrogen chloride (1/1)

Database identifiers

CAS: 134186-04-2
PubChem CID: 3077403
DTXSID: DTXSID00928497

Properties

Computed structural properties

Topological polar surface area: 110 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 27
Formal charge: 0
Complexity: 535

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Compound notes

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