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

C8H10N4O9S2 — CID 175844302

IUPAC[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C=NS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H10N4O9S2/c13-4-9-22(16,17)11(5-14)7-2-1-6-3-10(7)8(15)12(6)21-23(18,19)20/h5-7H,1-3H2,(H,18,19,20)/t6-,7+/m1/s1
InChIKeyZUYUJGILGTUVKV-RQJHMYQMSA-N
MW370.32 g/mol
LogP-2.01
Rot. Bonds6

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

[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844302) has the molecular formula C8H10N4O9S2 and a molecular weight of 370.32 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844302
Molecular FormulaC8H10N4O9S2
Molecular Weight370.32 g/mol
Exact Mass369.99
IUPAC Name[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C=NS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H10N4O9S2/c13-4-9-22(16,17)11(5-14)7-2-1-6-3-10(7)8(15)12(6)21-23(18,19)20/h5-7H,1-3H2,(H,18,19,20)/t6-,7+/m1/s1
InChIKeyZUYUJGILGTUVKV-RQJHMYQMSA-N
XLogP-2.01
TPSA171.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 5-2.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 124025536
(2-Isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 140790780
[(5S)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173520599
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844314
[(2S,5R)-2-[tert-butylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844318
sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175844347
[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844349
[(2S,5R)-2-[ethylsulfamoyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844352
[(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140655767

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844302) is [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C=NS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZUYUJGILGTUVKV-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H10N4O9S2/c13-4-9-22(16,17)11(5-14)7-2-1-6-3-10(7)8(15)12(6)21-23(18,19)20/h5-7H,1-3H2,(H,18,19,20)/t6-,7+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 370.32 g/mol, XLogP of -2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).