sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C8H12N3NaO6S — CID 175876600

About sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175876600) has the molecular formula C8H12N3NaO6S and a molecular weight of 301.26 g/mol. Its IUPAC name is sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• PubChem CID: 175876600
• Molecular Formula: C8H12N3NaO6S
• Molecular Weight: 301.26 g/mol
• Exact Mass: 301.03
• IUPAC Name: sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: [H]/N=C(\OC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H13N3O6S.Na/c1-16-7(9)6-3-2-5-4-10(6)8(12)11(5)17-18(13,14)15;/h5-6,9H,2-4H2,1H3,(H,13,14,15);/q;+1/p-1/b9-7-;/t5-,6+;/m1./s1
• InChIKey: QXUDKRGMRMBABG-LHAZDVPBSA-M
• XLogP: -3.73
• TPSA: 123.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.26
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The IUPAC name of sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175876600) is sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

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

The canonical SMILES for sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\OC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].

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

The InChIKey is QXUDKRGMRMBABG-LHAZDVPBSA-M. The full InChI is InChI=1S/C8H13N3O6S.Na/c1-16-7(9)6-3-2-5-4-10(6)8(12)11(5)17-18(13,14)15;/h5-6,9H,2-4H2,1H3,(H,13,14,15);/q;+1/p-1/b9-7-;/t5-,6+;/m1./s1.

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

sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 301.26 g/mol, XLogP of -3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175876600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).