potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate

C14H15KN5O9PS2 — CID 173491231

About potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate

potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate (PubChem CID 173491231) has the molecular formula C14H15KN5O9PS2 and a molecular weight of 531.51 g/mol. Its IUPAC name is potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate.

Molecular Properties

• Compound Name: potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate
• PubChem CID: 173491231
• Molecular Formula: C14H15KN5O9PS2
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.97
• IUPAC Name: potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate
• SMILES: C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1.O=P([O-])(O)O.[K+]
• InChI: InChI=1S/C14H13N5O5S2.K.H3O4P/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6;;1-5(2,3)4/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23);;(H3,1,2,3,4)/q;+1;/p-1/t8-,12-;;/m1../s1
• InChIKey: ONBQMWNGCAWJHY-ZEDOPEAVSA-M
• XLogP: -4.73
• TPSA: 238.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate?

The IUPAC name of potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate (CID 173491231) is potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate.

What is the SMILES notation for potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate?

The canonical SMILES for potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate is C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1.O=P([O-])(O)O.[K+].

What is the InChIKey of potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate?

The InChIKey is ONBQMWNGCAWJHY-ZEDOPEAVSA-M. The full InChI is InChI=1S/C14H13N5O5S2.K.H3O4P/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6;;1-5(2,3)4/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23);;(H3,1,2,3,4)/q;+1;/p-1/t8-,12-;;/m1../s1.

What are the key properties of potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate?

potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate has a molecular weight of 531.51 g/mol, XLogP of -4.73, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate is sourced from PubChem (CID 173491231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).