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

C12H15N4O3S+ — CID 88732197

IUPAC(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C12H14N4O3S/c13-8-9(17)16-6-12(11(18)19,7-20-10(8)16)5-15-3-1-14-2-4-15/h1-4,8,10H,5-7,13H2/p+1/t8?,10-,12?/m1/s1
InChIKeyVJEUWYXFBYGMAD-KRBLXSNTSA-O
MW295.34 g/mol
LogP-1.32
Rot. Bonds3

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

(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88732197) has the molecular formula C12H15N4O3S+ and a molecular weight of 295.34 g/mol. Its IUPAC name is (6R)-7-amino-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-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88732197
Molecular FormulaC12H15N4O3S+
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C12H14N4O3S/c13-8-9(17)16-6-12(11(18)19,7-20-10(8)16)5-15-3-1-14-2-4-15/h1-4,8,10H,5-7,13H2/p+1/t8?,10-,12?/m1/s1
InChIKeyVJEUWYXFBYGMAD-KRBLXSNTSA-O
XLogP-1.32
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70587018
(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88731570
(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88732196
(6R)-7-amino-3-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88732591
(6R)-7-formamido-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88734717
(6R)-7-amino-3-[[3-(diethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88730828
(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88731571
(6R)-7-amino-3-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88732592

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-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-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88732197) is (6R)-7-amino-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-amino-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-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is VJEUWYXFBYGMAD-KRBLXSNTSA-O. The full InChI is InChI=1S/C12H14N4O3S/c13-8-9(17)16-6-12(11(18)19,7-20-10(8)16)5-15-3-1-14-2-4-15/h1-4,8,10H,5-7,13H2/p+1/t8?,10-,12?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of -1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88732197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).