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

C9H12N5NaO5S — CID 155539665

IUPACsodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2Cn2nccn2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H13N5O5S.Na/c15-9-12-5-8(14(9)19-20(16,17)18)2-1-7(12)6-13-10-3-4-11-13;/h3-4,7-8H,1-2,5-6H2,(H,16,17,18);/q;+1/p-1/t7-,8+;/m0./s1
InChIKeyGWJBNLKIROPYSY-KZYPOYLOSA-M
MW325.28 g/mol
LogP-4.06
Rot. Bonds4

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

sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 155539665) has the molecular formula C9H12N5NaO5S and a molecular weight of 325.28 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID155539665
Molecular FormulaC9H12N5NaO5S
Molecular Weight325.28 g/mol
Exact Mass325.05
IUPAC Namesodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2Cn2nccn2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H13N5O5S.Na/c15-9-12-5-8(14(9)19-20(16,17)18)2-1-7(12)6-13-10-3-4-11-13;/h3-4,7-8H,1-2,5-6H2,(H,16,17,18);/q;+1/p-1/t7-,8+;/m0./s1
InChIKeyGWJBNLKIROPYSY-KZYPOYLOSA-M
XLogP-4.06
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-4.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

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Related Compounds

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
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162690534
sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
sodium [(2S,5R)-7-oxo-2-[[(2S,4S)-4-(triazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162052922
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
[7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 163323805
sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162624481
sodium [(2S,5R)-7-oxo-2-[N-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061172
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 155539665) is sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2Cn2nccn2)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is GWJBNLKIROPYSY-KZYPOYLOSA-M. The full InChI is InChI=1S/C9H13N5O5S.Na/c15-9-12-5-8(14(9)19-20(16,17)18)2-1-7(12)6-13-10-3-4-11-13;/h3-4,7-8H,1-2,5-6H2,(H,16,17,18);/q;+1/p-1/t7-,8+;/m0./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 325.28 g/mol, XLogP of -4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 155539665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).