[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H15N5O6S — CID 74943094

IUPAC[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNc1cccc(NC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)n1
InChIInChI=1S/C12H15N5O6S/c13-9-2-1-3-10(14-9)15-11(18)8-5-4-7-6-16(8)12(19)17(7)23-24(20,21)22/h1-3,7-8H,4-6H2,(H,20,21,22)(H3,13,14,15,18)
InChIKeyMZUXZKDOYICLDH-UHFFFAOYSA-N
MW357.35 g/mol
LogP-0.39
Rot. Bonds4

About [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 74943094) has the molecular formula C12H15N5O6S and a molecular weight of 357.35 g/mol. Its IUPAC name is [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID74943094
Molecular FormulaC12H15N5O6S
Molecular Weight357.35 g/mol
Exact Mass357.07
IUPAC Name[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNc1cccc(NC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)n1
InChIInChI=1S/C12H15N5O6S/c13-9-2-1-3-10(14-9)15-11(18)8-5-4-7-6-16(8)12(19)17(7)23-24(20,21)22/h1-3,7-8H,4-6H2,(H,20,21,22)(H3,13,14,15,18)
InChIKeyMZUXZKDOYICLDH-UHFFFAOYSA-N
XLogP-0.39
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166570989
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724592
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
[(2S,5R)-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269334
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135242993
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 74943094) is [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Nc1cccc(NC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)n1.
What is the InChIKey of [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is MZUXZKDOYICLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6S/c13-9-2-1-3-10(14-9)15-11(18)8-5-4-7-6-16(8)12(19)17(7)23-24(20,21)22/h1-3,7-8H,4-6H2,(H,20,21,22)(H3,13,14,15,18).
What are the key properties of [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 357.35 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 74943094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).