[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H17N5O7S — CID 90320555

IUPAC[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCCc1cnc[nH]1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H17N5O7S/c18-11(15-23-4-3-8-5-13-7-14-8)10-2-1-9-6-16(10)12(19)17(9)24-25(20,21)22/h5,7,9-10H,1-4,6H2,(H,13,14)(H,15,18)(H,20,21,22)/t9?,10-/m0/s1
InChIKeyPBSNIDPBIUHMCZ-AXDSSHIGSA-N
MW375.36 g/mol
LogP-1.00
Rot. Bonds7

About [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90320555) has the molecular formula C12H17N5O7S and a molecular weight of 375.36 g/mol. Its IUPAC name is [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90320555
Molecular FormulaC12H17N5O7S
Molecular Weight375.36 g/mol
Exact Mass375.08
IUPAC Name[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCCc1cnc[nH]1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H17N5O7S/c18-11(15-23-4-3-8-5-13-7-14-8)10-2-1-9-6-16(10)12(19)17(9)24-25(20,21)22/h5,7,9-10H,1-4,6H2,(H,13,14)(H,15,18)(H,20,21,22)/t9?,10-/m0/s1
InChIKeyPBSNIDPBIUHMCZ-AXDSSHIGSA-N
XLogP-1.00
TPSA154.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

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CID 89764854
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CID 89764994
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CID 89765070
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CID 89765359
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CID 89766124
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CID 89870254
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CID 89870256
CID 89870256

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90320555) is [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCCc1cnc[nH]1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PBSNIDPBIUHMCZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17N5O7S/c18-11(15-23-4-3-8-5-13-7-14-8)10-2-1-9-6-16(10)12(19)17(9)24-25(20,21)22/h5,7,9-10H,1-4,6H2,(H,13,14)(H,15,18)(H,20,21,22)/t9?,10-/m0/s1.
What are the key properties of [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 375.36 g/mol, XLogP of -1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90320555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).