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

C9H18N4O7S — CID 139493700

IUPAC[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNCCONC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H18N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-8,11,14H,1-5,10H2,(H,16,17,18)/t6-,7+,8?/m1/s1
InChIKeyXLGSICYICNWALN-KVARREAHSA-N
MW326.33 g/mol
LogP-2.21
Rot. Bonds7

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

[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 139493700) has the molecular formula C9H18N4O7S and a molecular weight of 326.33 g/mol. Its IUPAC name is [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID139493700
Molecular FormulaC9H18N4O7S
Molecular Weight326.33 g/mol
Exact Mass326.09
IUPAC Name[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNCCONC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H18N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-8,11,14H,1-5,10H2,(H,16,17,18)/t6-,7+,8?/m1/s1
InChIKeyXLGSICYICNWALN-KVARREAHSA-N
XLogP-2.21
TPSA154.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

[(4R,6S)-6-[[[(4S)-azepan-4-yl]amino]-hydroxymethyl]-2-oxo-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 89791848
[2-[(7-Azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260496
tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate
CID 134374783
[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140767735
[(2S,5R)-2-[amino(hydroxy)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140767736
(2-aminoethoxyamino)-[(2S,5S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-2-yl]methanol
CID 173904534
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876523
3-hydroxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876534
2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876598

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 139493700) is [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NCCONC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XLGSICYICNWALN-KVARREAHSA-N. The full InChI is InChI=1S/C9H18N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-8,11,14H,1-5,10H2,(H,16,17,18)/t6-,7+,8?/m1/s1.
What are the key properties of [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 326.33 g/mol, XLogP of -2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 139493700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).