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

C12H14N4O3S — CID 88732196

IUPAC(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
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/t8?,10-,12?/m1/s1
InChIKeyVJEUWYXFBYGMAD-KRBLXSNTSA-N
MW294.34 g/mol
LogP-2.65
Rot. Bonds3

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

(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88732196) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 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-carboxylate.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID88732196
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
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/t8?,10-,12?/m1/s1
InChIKeyVJEUWYXFBYGMAD-KRBLXSNTSA-N
XLogP-2.65
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88732197
(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88676941
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88769302
(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70487046
(6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
sodium (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88683639
(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88841054
(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70360303
(6R)-7-amino-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70584347
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70530304

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-carboxylate?
The IUPAC name of (6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88732196) is (6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
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-carboxylate?
The canonical SMILES for (6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate 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-carboxylate?
The InChIKey is VJEUWYXFBYGMAD-KRBLXSNTSA-N. 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/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-carboxylate?
(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 294.34 g/mol, XLogP of -2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-carboxylate is sourced from PubChem (CID 88732196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).