[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

C11H15N7O6S — CID 139329409

IUPAC[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESCNC(C(N)=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C11H15N7O6S/c1-13-9(10(12)19)8-5-17(15-14-8)6-2-7-4-16(3-6)11(20)18(7)24-25(21,22)23/h2,5,7,9,13H,3-4H2,1H3,(H2,12,19)(H,21,22,23)
InChIKeyCFPCLWKZIYQCIG-UHFFFAOYSA-N
MW373.35 g/mol
LogP-2.28
Rot. Bonds6

About [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 139329409) has the molecular formula C11H15N7O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID139329409
Molecular FormulaC11H15N7O6S
Molecular Weight373.35 g/mol
Exact Mass373.08
IUPAC Name[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESCNC(C(N)=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C11H15N7O6S/c1-13-9(10(12)19)8-5-17(15-14-8)6-2-7-4-16(3-6)11(20)18(7)24-25(21,22)23/h2,5,7,9,13H,3-4H2,1H3,(H2,12,19)(H,21,22,23)
InChIKeyCFPCLWKZIYQCIG-UHFFFAOYSA-N
XLogP-2.28
TPSA172.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 139329409) is [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.
What is the SMILES notation for [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is CNC(C(N)=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1.
What is the InChIKey of [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is CFPCLWKZIYQCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O6S/c1-13-9(10(12)19)8-5-17(15-14-8)6-2-7-4-16(3-6)11(20)18(7)24-25(21,22)23/h2,5,7,9,13H,3-4H2,1H3,(H2,12,19)(H,21,22,23).
What are the key properties of [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 373.35 g/mol, XLogP of -2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 139329409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).