sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C12H15N6NaO7S — CID 147552108

About sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 147552108) has the molecular formula C12H15N6NaO7S and a molecular weight of 410.34 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• PubChem CID: 147552108
• Molecular Formula: C12H15N6NaO7S
• Molecular Weight: 410.34 g/mol
• Exact Mass: 410.06
• IUPAC Name: sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-])Cn1nccn1.[Na+]
• InChI: InChI=1S/C12H16N6O7S.Na/c19-9(7-17-14-3-4-15-17)5-13-11(20)10-2-1-8-6-16(10)12(21)18(8)25-26(22,23)24;/h3-4,8,10H,1-2,5-7H2,(H,13,20)(H,22,23,24);/q;+1/p-1/t8-,10+;/m1./s1
• InChIKey: FQYWZHPJIGNACL-SCYNACPDSA-M
• XLogP: -5.37
• TPSA: 166.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.34
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The IUPAC name of sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 147552108) is sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-])Cn1nccn1.[Na+].

What is the InChIKey of sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The InChIKey is FQYWZHPJIGNACL-SCYNACPDSA-M. The full InChI is InChI=1S/C12H16N6O7S.Na/c19-9(7-17-14-3-4-15-17)5-13-11(20)10-2-1-8-6-16(10)12(21)18(8)25-26(22,23)24;/h3-4,8,10H,1-2,5-7H2,(H,13,20)(H,22,23,24);/q;+1/p-1/t8-,10+;/m1./s1.

What are the key properties of sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 410.34 g/mol, XLogP of -5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 147552108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).