sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C8H11N2NaO6S — CID 155547636

IUPACsodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.[Na+]
InChIInChI=1S/C8H12N2O6S.Na/c1-5-2-6(4-11)9-3-7(5)10(8(9)12)16-17(13,14)15;/h2,6-7,11H,3-4H2,1H3,(H,13,14,15);/q;+1/p-1/t6-,7-;/m0./s1
InChIKeyBLTSVYVGKZBXFA-LEUCUCNGSA-M
MW286.24 g/mol
LogP-4.19
Rot. Bonds3

About sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 155547636) has the molecular formula C8H11N2NaO6S and a molecular weight of 286.24 g/mol. Its IUPAC name is sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID155547636
Molecular FormulaC8H11N2NaO6S
Molecular Weight286.24 g/mol
Exact Mass286.02
IUPAC Namesodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.[Na+]
InChIInChI=1S/C8H12N2O6S.Na/c1-5-2-6(4-11)9-3-7(5)10(8(9)12)16-17(13,14)15;/h2,6-7,11H,3-4H2,1H3,(H,13,14,15);/q;+1/p-1/t6-,7-;/m0./s1
InChIKeyBLTSVYVGKZBXFA-LEUCUCNGSA-M
XLogP-4.19
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-4.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 155547636) is sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is CC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.[Na+].
What is the InChIKey of sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is BLTSVYVGKZBXFA-LEUCUCNGSA-M. The full InChI is InChI=1S/C8H12N2O6S.Na/c1-5-2-6(4-11)9-3-7(5)10(8(9)12)16-17(13,14)15;/h2,6-7,11H,3-4H2,1H3,(H,13,14,15);/q;+1/p-1/t6-,7-;/m0./s1.
What are the key properties of sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 286.24 g/mol, XLogP of -4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 155547636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).