[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C7H13N3O6S — CID 140767736

IUPAC[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H13N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-6,11H,1-3,8H2,(H,13,14,15)/t4-,5+,6?/m1/s1
InChIKeyPZVOEYACHHITQY-XSYQQOMZSA-N
MW267.26 g/mol
LogP-1.73
Rot. Bonds3

About [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140767736) has the molecular formula C7H13N3O6S and a molecular weight of 267.26 g/mol. Its IUPAC name is [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140767736
Molecular FormulaC7H13N3O6S
Molecular Weight267.26 g/mol
Exact Mass267.05
IUPAC Name[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H13N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-6,11H,1-3,8H2,(H,13,14,15)/t4-,5+,6?/m1/s1
InChIKeyPZVOEYACHHITQY-XSYQQOMZSA-N
XLogP-1.73
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(4R,6S)-6-[[[(4S)-azepan-4-yl]amino]-hydroxymethyl]-2-oxo-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 89791848
[(2R)-2-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 132241156
[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 139493700
[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140767735
[(2R,5S)-2-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173786304

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140767736) is [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PZVOEYACHHITQY-XSYQQOMZSA-N. The full InChI is InChI=1S/C7H13N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-6,11H,1-3,8H2,(H,13,14,15)/t4-,5+,6?/m1/s1.
What are the key properties of [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 267.26 g/mol, XLogP of -1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140767736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).