[7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H15N5O6S — CID 174146503

About [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174146503) has the molecular formula C13H15N5O6S and a molecular weight of 369.36 g/mol. Its IUPAC name is [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 174146503
• Molecular Formula: C13H15N5O6S
• Molecular Weight: 369.36 g/mol
• Exact Mass: 369.07
• IUPAC Name: [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: N/C(=N\C(=O)c1cccnc1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C13H15N5O6S/c14-11(16-12(19)8-2-1-5-15-6-8)10-4-3-9-7-17(10)13(20)18(9)24-25(21,22)23/h1-2,5-6,9-10H,3-4,7H2,(H2,14,16,19)(H,21,22,23)
• InChIKey: TWVYNFMMCYHNOR-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 155.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.36
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174146503) is [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)c1cccnc1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is TWVYNFMMCYHNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O6S/c14-11(16-12(19)8-2-1-5-15-6-8)10-4-3-9-7-17(10)13(20)18(9)24-25(21,22)23/h1-2,5-6,9-10H,3-4,7H2,(H2,14,16,19)(H,21,22,23).

What are the key properties of [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 369.36 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).