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

C7H12N3O6S- — CID 140767735

IUPAC[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] 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)/p-1/t4-,5+,6?/m1/s1
InChIKeyPZVOEYACHHITQY-XSYQQOMZSA-M
MW266.25 g/mol
LogP-2.08
Rot. Bonds3

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

[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 140767735) has the molecular formula C7H12N3O6S- and a molecular weight of 266.25 g/mol. Its IUPAC name is [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID140767735
Molecular FormulaC7H12N3O6S-
Molecular Weight266.25 g/mol
Exact Mass266.05
IUPAC Name[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] 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)/p-1/t4-,5+,6?/m1/s1
InChIKeyPZVOEYACHHITQY-XSYQQOMZSA-M
XLogP-2.08
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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] sulfate?
The IUPAC name of [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 140767735) is [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for [(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] 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] sulfate?
The InChIKey is PZVOEYACHHITQY-XSYQQOMZSA-M. 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)/p-1/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] sulfate?
[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 266.25 g/mol, XLogP of -2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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] sulfate is sourced from PubChem (CID 140767735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).