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

C7H9N3Na2O6S — CID 175883032

IUPACdisodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H11N3O6S.2Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);;/q;2*+1/p-2/t4-,5+;;/m1../s1
InChIKeyPFPYCIMVKHBIIP-CIFXRNLBSA-L
MW309.21 g/mol
LogP-8.01
Rot. Bonds3

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

disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175883032) has the molecular formula C7H9N3Na2O6S and a molecular weight of 309.21 g/mol. Its IUPAC name is disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Namedisodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175883032
Molecular FormulaC7H9N3Na2O6S
Molecular Weight309.21 g/mol
Exact Mass309.00
IUPAC Namedisodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H11N3O6S.2Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);;/q;2*+1/p-2/t4-,5+;;/m1../s1
InChIKeyPFPYCIMVKHBIIP-CIFXRNLBSA-L
XLogP-8.01
TPSA136.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 5-8.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)
CID 157267347
disodium;(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;hydrate
CID 157570620
disodium;(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 158596509
C7H10N3NaO6S
CID 175647803
C23H46N4O6S
CID 175687889
sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876500
sodium [(2S,5R)-2-(C-ethoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876518
ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876519
sodium [(2S,5R)-2-(C-methoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876600
methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876601
Sodium;(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
CID 171149735
(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate;tetrabutylammonium
CID 175687370

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175883032) is disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=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-carboximidate?
The InChIKey is PFPYCIMVKHBIIP-CIFXRNLBSA-L. The full InChI is InChI=1S/C7H11N3O6S.2Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;;/h4-5H,1-3H2,(H2,8,11)(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-carboximidate?
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 309.21 g/mol, XLogP of -8.01, 3 rotatable bonds, 1 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-carboximidate is sourced from PubChem (CID 175883032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).