(6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide

C14H15N5O4S — CID 70021094

About (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide

(6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide (PubChem CID 70021094) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide
• PubChem CID: 70021094
• Molecular Formula: C14H15N5O4S
• Molecular Weight: 349.37 g/mol
• Exact Mass: 349.08
• IUPAC Name: (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12.[OH-]
• InChI: InChI=1S/C14H13N5O3S.H2O/c15-10-12(20)19-11(14(21)22)8(7-23-13(10)19)6-17-4-5-18-9(17)2-1-3-16-18;/h1-5,10,13H,6-7,15H2;1H2/t10-,13-;/m1./s1
• InChIKey: ZLJVHDKMWSGODG-HTMVYDOJSA-N
• XLogP: -0.97
• TPSA: 134.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.37
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

The IUPAC name of (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide (CID 70021094) is (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide.

What is the SMILES notation for (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

The canonical SMILES for (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide is N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12.[OH-].

What is the InChIKey of (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

The InChIKey is ZLJVHDKMWSGODG-HTMVYDOJSA-N. The full InChI is InChI=1S/C14H13N5O3S.H2O/c15-10-12(20)19-11(14(21)22)8(7-23-13(10)19)6-17-4-5-18-9(17)2-1-3-16-18;/h1-5,10,13H,6-7,15H2;1H2/t10-,13-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

(6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide has a molecular weight of 349.37 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide is sourced from PubChem (CID 70021094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).