About [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
[2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 129117422) has the molecular formula C10H16N8O7S
and a molecular weight of 392.35 g/mol. Its IUPAC name is [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
Molecular Properties
| Compound Name | [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| PubChem CID | 129117422 |
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| Molecular Formula | C10H16N8O7S |
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| Molecular Weight | 392.35 g/mol |
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| Exact Mass | 392.09 |
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| IUPAC Name | [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| SMILES | Nc1nnnn1CCONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O |
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| InChI | InChI=1S/C10H16N8O7S/c11-9-12-14-15-17(9)3-4-24-13-8(19)7-2-1-6-5-16(7)10(20)18(6)25-26(21,22)23/h6-7H,1-5H2,(H,13,19)(H2,11,12,15)(H,21,22,23) |
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| InChIKey | XWKUHXCNDPSQPV-UHFFFAOYSA-N |
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| XLogP | -2.69 |
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| TPSA | 195.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 392.35 |
| LogP ≤ 5 | -2.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 129117422) is [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Nc1nnnn1CCONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XWKUHXCNDPSQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8O7S/c11-9-12-14-15-17(9)3-4-24-13-8(19)7-2-1-6-5-16(7)10(20)18(6)25-26(21,22)23/h6-7H,1-5H2,(H,13,19)(H2,11,12,15)(H,21,22,23).
What are the key properties of [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 392.35 g/mol, XLogP of -2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 129117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).