sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C13H14N5NaO6S — CID 162624475

IUPACsodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H15N5O6S.Na/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23;/h3-6,9-10H,1-2,7H2,(H2,14,16,19)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1
InChIKeyBKNAHLMLDJNZNA-UXQCFNEQSA-M
MW391.34 g/mol
LogP-3.55
Rot. Bonds4

About sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162624475) has the molecular formula C13H14N5NaO6S and a molecular weight of 391.34 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162624475
Molecular FormulaC13H14N5NaO6S
Molecular Weight391.34 g/mol
Exact Mass391.06
IUPAC Namesodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H15N5O6S.Na/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23;/h3-6,9-10H,1-2,7H2,(H2,14,16,19)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1
InChIKeyBKNAHLMLDJNZNA-UXQCFNEQSA-M
XLogP-3.55
TPSA155.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 5-3.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162624475) is sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is BKNAHLMLDJNZNA-UXQCFNEQSA-M. The full InChI is InChI=1S/C13H15N5O6S.Na/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23;/h3-6,9-10H,1-2,7H2,(H2,14,16,19)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 391.34 g/mol, XLogP of -3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-[N-(pyridine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162624475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).