sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H13N4NaO8S — CID 22818315

About sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22818315) has the molecular formula C14H13N4NaO8S and a molecular weight of 420.34 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22818315
• Molecular Formula: C14H13N4NaO8S
• Molecular Weight: 420.34 g/mol
• Exact Mass: 420.04
• IUPAC Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C[n+]3cc([O-])on3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C14H14N4O8S.Na/c1-6(19)25-4-7-5-27-13-10(12(22)18(13)11(7)14(23)24)15-8(20)2-17-3-9(21)26-16-17;/h3,10,13H,2,4-5H2,1H3,(H2-,15,16,20,21,23,24);/q;+1/p-1/t10-,13-;/m1./s1
• InChIKey: RFJVQCONUCEQFW-HTMVYDOJSA-M
• XLogP: -6.99
• TPSA: 168.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.34
LogP ≤ 5	-6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22818315) is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C[n+]3cc([O-])on3)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RFJVQCONUCEQFW-HTMVYDOJSA-M. The full InChI is InChI=1S/C14H14N4O8S.Na/c1-6(19)25-4-7-5-27-13-10(12(22)18(13)11(7)14(23)24)15-8(20)2-17-3-9(21)26-16-17;/h3,10,13H,2,4-5H2,1H3,(H2-,15,16,20,21,23,24);/q;+1/p-1/t10-,13-;/m1./s1.

What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 420.34 g/mol, XLogP of -6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22818315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).