disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C7H8N2Na2O7S — CID 163202986

IUPACdisodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H10N2O7S.2Na/c10-6(11)5-2-1-4-3-8(5)7(12)9(4)16-17(13,14)15;;/h4-5H,1-3H2,(H,10,11)(H,13,14,15);;/q;2*+1/p-2/t4-,5+;;/m1../s1
InChIKeyZNWGYJMDMULOQR-CIFXRNLBSA-L
MW310.20 g/mol
LogP-8.60
Rot. Bonds3

About disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 163202986) has the molecular formula C7H8N2Na2O7S and a molecular weight of 310.20 g/mol. Its IUPAC name is disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID163202986
Molecular FormulaC7H8N2Na2O7S
Molecular Weight310.20 g/mol
Exact Mass309.98
IUPAC Namedisodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H10N2O7S.2Na/c10-6(11)5-2-1-4-3-8(5)7(12)9(4)16-17(13,14)15;;/h4-5H,1-3H2,(H,10,11)(H,13,14,15);;/q;2*+1/p-2/t4-,5+;;/m1../s1
InChIKeyZNWGYJMDMULOQR-CIFXRNLBSA-L
XLogP-8.60
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 5-8.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061138
sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172760581
[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172777577
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 73386860
sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140874764
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
sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 163202986) is disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZNWGYJMDMULOQR-CIFXRNLBSA-L. The full InChI is InChI=1S/C7H10N2O7S.2Na/c10-6(11)5-2-1-4-3-8(5)7(12)9(4)16-17(13,14)15;;/h4-5H,1-3H2,(H,10,11)(H,13,14,15);;/q;2*+1/p-2/t4-,5+;;/m1../s1.
What are the key properties of disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 310.20 g/mol, XLogP of -8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 163202986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).