Monosorbitrate

C₆H₉NO₆ — CID 27661

About Monosorbitrate

Monosorbitrate (PubChem CID 27661) has the molecular formula C₆H₉NO₆ and a molecular weight of 191.14 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

• Compound Name: Monosorbitrate
• PubChem CID: 27661
• Molecular Formula: C₆H₉NO₆
• Molecular Weight: 191.14 g/mol
• Exact Mass: 191.04
• IUPAC Name: [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
• SMILES: O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
• InChI: InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
• InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
• XLogP: -1.28
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	191.14
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Monosorbitrate?

The IUPAC name of Monosorbitrate (CID 27661) is [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

What is the SMILES notation for Monosorbitrate?

The canonical SMILES for Monosorbitrate is O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.

What is the InChIKey of Monosorbitrate?

The InChIKey is YWXYYJSYQOXTPL-SLPGGIOYSA-N. The full InChI is InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1.

What are the key properties of Monosorbitrate?

Monosorbitrate has a molecular weight of 191.14 g/mol, XLogP of -1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Monosorbitrate is sourced from PubChem (CID 27661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 27661 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1506 — approved-drug record (CC BY-SA 4.0)

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