About (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
(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 (PubChem CID 88730828) has the molecular formula C16H24N5O3S+
and a molecular weight of 366.47 g/mol. Its IUPAC name is (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.
Molecular Properties
| Compound Name | (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 |
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| PubChem CID | 88730828 |
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| Molecular Formula | C16H24N5O3S+ |
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| Molecular Weight | 366.47 g/mol |
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| Exact Mass | 366.16 |
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| IUPAC Name | (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 |
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| SMILES | CCN(CC)c1c[n+](CC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)ccn1 |
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| InChI | InChI=1S/C16H23N5O3S/c1-3-20(4-2)11-7-19(6-5-18-11)8-16(15(23)24)9-21-13(22)12(17)14(21)25-10-16/h5-7,12,14H,3-4,8-10,17H2,1-2H3/p+1/t12?,14-,16?/m1/s1 |
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| InChIKey | UIYDLOXNDKNDLD-CXOJTPOUSA-O |
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| XLogP | -0.47 |
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| TPSA | 103.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 366.47 |
| LogP ≤ 5 | -0.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1c[n+](CC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)ccn1.
What is the InChIKey of (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?
The InChIKey is UIYDLOXNDKNDLD-CXOJTPOUSA-O. The full InChI is InChI=1S/C16H23N5O3S/c1-3-20(4-2)11-7-19(6-5-18-11)8-16(15(23)24)9-21-13(22)12(17)14(21)25-10-16/h5-7,12,14H,3-4,8-10,17H2,1-2H3/p+1/t12?,14-,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.47 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88730828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).