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

C8H12N2O7 — CID 146656595

IUPAC[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=C(CO)N[C@@H]1CO[C@@H]2C(O[N+](=O)[O-])CO[C@@H]21
InChIInChI=1S/C8H12N2O7/c11-1-6(12)9-4-2-15-8-5(17-10(13)14)3-16-7(4)8/h4-5,7-8,11H,1-3H2,(H,9,12)/t4-,5?,7-,8-/m1/s1
InChIKeyDTPFMQNJBGEKBG-GZHHBUPRSA-N
MW248.19 g/mol
LogP-2.16
Rot. Bonds4

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

[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 146656595) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID146656595
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=C(CO)N[C@@H]1CO[C@@H]2C(O[N+](=O)[O-])CO[C@@H]21
InChIInChI=1S/C8H12N2O7/c11-1-6(12)9-4-2-15-8-5(17-10(13)14)3-16-7(4)8/h4-5,7-8,11H,1-3H2,(H,9,12)/t4-,5?,7-,8-/m1/s1
InChIKeyDTPFMQNJBGEKBG-GZHHBUPRSA-N
XLogP-2.16
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 146656595) is [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is O=C(CO)N[C@@H]1CO[C@@H]2C(O[N+](=O)[O-])CO[C@@H]21.
What is the InChIKey of [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is DTPFMQNJBGEKBG-GZHHBUPRSA-N. The full InChI is InChI=1S/C8H12N2O7/c11-1-6(12)9-4-2-15-8-5(17-10(13)14)3-16-7(4)8/h4-5,7-8,11H,1-3H2,(H,9,12)/t4-,5?,7-,8-/m1/s1.
What are the key properties of [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 248.19 g/mol, XLogP of -2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 146656595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).