(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C13H15N4O4S+ — CID 88734717

IUPAC(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=CNC1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C13H14N4O4S/c18-8-15-9-10(19)17-6-13(12(20)21,7-22-11(9)17)5-16-3-1-14-2-4-16/h1-4,8-9,11H,5-7H2,(H-,15,18,20,21)/p+1/t9?,11-,13?/m1/s1
InChIKeyYBSFXJMPFDWOCK-DMLGSKKGSA-O
MW323.35 g/mol
LogP-1.53
Rot. Bonds5

About (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88734717) has the molecular formula C13H15N4O4S+ and a molecular weight of 323.35 g/mol. Its IUPAC name is (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88734717
Molecular FormulaC13H15N4O4S+
Molecular Weight323.35 g/mol
Exact Mass323.08
IUPAC Name(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=CNC1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C13H14N4O4S/c18-8-15-9-10(19)17-6-13(12(20)21,7-22-11(9)17)5-16-3-1-14-2-4-16/h1-4,8-9,11H,5-7H2,(H-,15,18,20,21)/p+1/t9?,11-,13?/m1/s1
InChIKeyYBSFXJMPFDWOCK-DMLGSKKGSA-O
XLogP-1.53
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88734717) is (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=CNC1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is YBSFXJMPFDWOCK-DMLGSKKGSA-O. The full InChI is InChI=1S/C13H14N4O4S/c18-8-15-9-10(19)17-6-13(12(20)21,7-22-11(9)17)5-16-3-1-14-2-4-16/h1-4,8-9,11H,5-7H2,(H-,15,18,20,21)/p+1/t9?,11-,13?/m1/s1.
What are the key properties of (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of -1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88734717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).