(6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19N6O7S+ — CID 88733711

About (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88733711) has the molecular formula C21H19N6O7S+ and a molecular weight of 499.49 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88733711
• Molecular Formula: C21H19N6O7S+
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.10
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4ccoc43)CS[C@H]12)c1cc(N)on1
• InChI: InChI=1S/C21H18N6O7S/c1-32-25-14(12-7-13(22)34-24-12)17(28)23-15-18(29)27-16(21(30)31)11(9-35-20(15)27)8-26-5-2-3-10-4-6-33-19(10)26/h2-7,15,20H,8-9H2,1H3,(H3-,22,23,24,28,30,31)/p+1/b25-14-/t15?,20-/m1/s1
• InChIKey: AJWXXFXLKLLJLJ-LYUFEGHCSA-O
• XLogP: 0.08
• TPSA: 177.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88733711) is (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4ccoc43)CS[C@H]12)c1cc(N)on1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AJWXXFXLKLLJLJ-LYUFEGHCSA-O. The full InChI is InChI=1S/C21H18N6O7S/c1-32-25-14(12-7-13(22)34-24-12)17(28)23-15-18(29)27-16(21(30)31)11(9-35-20(15)27)8-26-5-2-3-10-4-6-33-19(10)26/h2-7,15,20H,8-9H2,1H3,(H3-,22,23,24,28,30,31)/p+1/b25-14-/t15?,20-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.49 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[2,3-b]pyridin-7-ium-7-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).