Avibactam

C₇H₁₁N₃O₆S — CID 90333665

About Avibactam

Avibactam (PubChem CID 90333665) has the molecular formula C₇H₁₁N₃O₆S and a molecular weight of 265.25 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;hydron.

Molecular Properties

• Compound Name: Avibactam
• PubChem CID: 90333665
• Molecular Formula: C₇H₁₁N₃O₆S
• Molecular Weight: 265.25 g/mol
• Exact Mass: 265.04
• IUPAC Name: [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;hydron
• SMILES: NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[H+]
• InChI: InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
• InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
• XLogP: -1.76
• TPSA: 133.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.25
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Avibactam?

The IUPAC name of Avibactam (CID 90333665) is [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;hydron.

What is the SMILES notation for Avibactam?

The canonical SMILES for Avibactam is NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[H+].

What is the InChIKey of Avibactam?

The InChIKey is NDCUAPJVLWFHHB-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1.

What are the key properties of Avibactam?

Avibactam has a molecular weight of 265.25 g/mol, XLogP of -1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Avibactam is sourced from PubChem (CID 90333665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90333665 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4946 — approved-drug record (CC BY-SA 4.0)

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