[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C12H16N6O7S — CID 123419434

IUPAC[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCn1ncc2c1C(C(=O)NOC1CNC1)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C12H16N6O7S/c1-16-9-7(4-14-16)8-5-17(12(20)18(8)25-26(21,22)23)10(9)11(19)15-24-6-2-13-3-6/h4,6,8,10,13H,2-3,5H2,1H3,(H,15,19)(H,21,22,23)
InChIKeyLRILFYMFWMIJTL-UHFFFAOYSA-N
MW388.36 g/mol
LogP-1.99
Rot. Bonds5

About [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 123419434) has the molecular formula C12H16N6O7S and a molecular weight of 388.36 g/mol. Its IUPAC name is [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID123419434
Molecular FormulaC12H16N6O7S
Molecular Weight388.36 g/mol
Exact Mass388.08
IUPAC Name[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCn1ncc2c1C(C(=O)NOC1CNC1)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C12H16N6O7S/c1-16-9-7(4-14-16)8-5-17(12(20)18(8)25-26(21,22)23)10(9)11(19)15-24-6-2-13-3-6/h4,6,8,10,13H,2-3,5H2,1H3,(H,15,19)(H,21,22,23)
InChIKeyLRILFYMFWMIJTL-UHFFFAOYSA-N
XLogP-1.99
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 123419434) is [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is Cn1ncc2c1C(C(=O)NOC1CNC1)N1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is LRILFYMFWMIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O7S/c1-16-9-7(4-14-16)8-5-17(12(20)18(8)25-26(21,22)23)10(9)11(19)15-24-6-2-13-3-6/h4,6,8,10,13H,2-3,5H2,1H3,(H,15,19)(H,21,22,23).
What are the key properties of [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 388.36 g/mol, XLogP of -1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(azetidin-3-yloxycarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 123419434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).