[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

C6H11ClN2O5 — CID 3067681

IUPAC[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCl.N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C6H10N2O5.ClH/c7-3-1-11-6-4(13-8(9)10)2-12-5(3)6;/h3-6H,1-2,7H2;1H/t3-,4+,5+,6+;/m0./s1
InChIKeyLOMNCGCSWAZYOQ-BTVCFUMJSA-N
MW226.62 g/mol
LogP-0.89
Rot. Bonds2

About [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (PubChem CID 3067681) has the molecular formula C6H11ClN2O5 and a molecular weight of 226.62 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
PubChem CID3067681
Molecular FormulaC6H11ClN2O5
Molecular Weight226.62 g/mol
Exact Mass226.04
IUPAC Name[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCl.N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C6H10N2O5.ClH/c7-3-1-11-6-4(13-8(9)10)2-12-5(3)6;/h3-6H,1-2,7H2;1H/t3-,4+,5+,6+;/m0./s1
InChIKeyLOMNCGCSWAZYOQ-BTVCFUMJSA-N
XLogP-0.89
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The IUPAC name of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (CID 3067681) is [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is Cl.N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The InChIKey is LOMNCGCSWAZYOQ-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H10N2O5.ClH/c7-3-1-11-6-4(13-8(9)10)2-12-5(3)6;/h3-6H,1-2,7H2;1H/t3-,4+,5+,6+;/m0./s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride has a molecular weight of 226.62 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is sourced from PubChem (CID 3067681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).