(6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H18N7O7S+ — CID 154416519

About (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154416519) has the molecular formula C20H18N7O7S+ and a molecular weight of 500.47 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154416519
• Molecular Formula: C20H18N7O7S+
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.10
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4occc43)CS[C@H]12)c1noc(N)n1
• InChI: InChI=1S/C20H17N7O7S/c1-32-24-12(15-23-20(21)34-25-15)16(28)22-13-17(29)27-14(19(30)31)9(8-35-18(13)27)7-26-5-2-3-11-10(26)4-6-33-11/h2-6,13,18H,7-8H2,1H3,(H3-,21,22,23,25,28,30,31)/p+1/t13?,18-/m1/s1
• InChIKey: JCDOKOLQMHWIHB-PQJIZZRHSA-O
• XLogP: -0.53
• TPSA: 190.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154416519) is (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4occc43)CS[C@H]12)c1noc(N)n1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JCDOKOLQMHWIHB-PQJIZZRHSA-O. The full InChI is InChI=1S/C20H17N7O7S/c1-32-24-12(15-23-20(21)34-25-15)16(28)22-13-17(29)27-14(19(30)31)9(8-35-18(13)27)7-26-5-2-3-11-10(26)4-6-33-11/h2-6,13,18H,7-8H2,1H3,(H3-,21,22,23,25,28,30,31)/p+1/t13?,18-/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 500.47 g/mol, XLogP of -0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154416519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).