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

C8H10N3NaO7S — CID 71767896

IUPACsodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESNC(=O)C1=C[C@@H](CO)N2C[C@H]1N(OS(=O)(=O)[O-])C2=O.[Na+]
InChIInChI=1S/C8H11N3O7S.Na/c9-7(13)5-1-4(3-12)10-2-6(5)11(8(10)14)18-19(15,16)17;/h1,4,6,12H,2-3H2,(H2,9,13)(H,15,16,17);/q;+1/p-1/t4-,6+;/m0./s1
InChIKeyQAMLQLFGLXSQKM-SCBRTWSOSA-M
MW315.24 g/mol
LogP-5.73
Rot. Bonds4

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

sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 71767896) has the molecular formula C8H10N3NaO7S and a molecular weight of 315.24 g/mol. Its IUPAC name is sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID71767896
Molecular FormulaC8H10N3NaO7S
Molecular Weight315.24 g/mol
Exact Mass315.01
IUPAC Namesodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESNC(=O)C1=C[C@@H](CO)N2C[C@H]1N(OS(=O)(=O)[O-])C2=O.[Na+]
InChIInChI=1S/C8H11N3O7S.Na/c9-7(13)5-1-4(3-12)10-2-6(5)11(8(10)14)18-19(15,16)17;/h1,4,6,12H,2-3H2,(H2,9,13)(H,15,16,17);/q;+1/p-1/t4-,6+;/m0./s1
InChIKeyQAMLQLFGLXSQKM-SCBRTWSOSA-M
XLogP-5.73
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 5-5.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 172717444
CID 172717444
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172850555
[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium
CID 160687948
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
CID 159931748
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096
bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172778910
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 71767896) is sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is NC(=O)C1=C[C@@H](CO)N2C[C@H]1N(OS(=O)(=O)[O-])C2=O.[Na+].
What is the InChIKey of sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is QAMLQLFGLXSQKM-SCBRTWSOSA-M. The full InChI is InChI=1S/C8H11N3O7S.Na/c9-7(13)5-1-4(3-12)10-2-6(5)11(8(10)14)18-19(15,16)17;/h1,4,6,12H,2-3H2,(H2,9,13)(H,15,16,17);/q;+1/p-1/t4-,6+;/m0./s1.
What are the key properties of sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 315.24 g/mol, XLogP of -5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 71767896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).