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

C7H8N3NaO5S — CID 71535518

IUPACsodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESN#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9N3O5S.Na/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;/h5-6H,1-2,4H2,(H,12,13,14);/q;+1/p-1/t5-,6+;/m0./s1
InChIKeyRYJWKSOILDDAHI-RIHPBJNCSA-M
MW269.21 g/mol
LogP-3.83
Rot. Bonds2

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

sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 71535518) has the molecular formula C7H8N3NaO5S and a molecular weight of 269.21 g/mol. Its IUPAC name is sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID71535518
Molecular FormulaC7H8N3NaO5S
Molecular Weight269.21 g/mol
Exact Mass269.01
IUPAC Namesodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESN#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9N3O5S.Na/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;/h5-6H,1-2,4H2,(H,12,13,14);/q;+1/p-1/t5-,6+;/m0./s1
InChIKeyRYJWKSOILDDAHI-RIHPBJNCSA-M
XLogP-3.83
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-3.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 71535518) is sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is RYJWKSOILDDAHI-RIHPBJNCSA-M. The full InChI is InChI=1S/C7H9N3O5S.Na/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;/h5-6H,1-2,4H2,(H,12,13,14);/q;+1/p-1/t5-,6+;/m0./s1.
What are the key properties of sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 269.21 g/mol, XLogP of -3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 71535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).