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

C8H9N5O6S — CID 10381654

IUPAC(5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESNC(=O)n1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C8H9N5O6S/c9-7(14)12-5-2-11-3-6(4(5)1-10-12)13(8(11)15)19-20(16,17)18/h1,6H,2-3H2,(H2,9,14)(H,16,17,18)
InChIKeyLAQGFTYHWCONOH-UHFFFAOYSA-N
MW303.26 g/mol
LogP-1.16
Rot. Bonds2

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

(5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (PubChem CID 10381654) has the molecular formula C8H9N5O6S and a molecular weight of 303.26 g/mol. Its IUPAC name is (5-carbamoyl-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(5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
PubChem CID10381654
Molecular FormulaC8H9N5O6S
Molecular Weight303.26 g/mol
Exact Mass303.03
IUPAC Name(5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESNC(=O)n1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C8H9N5O6S/c9-7(14)12-5-2-11-3-6(4(5)1-10-12)13(8(11)15)19-20(16,17)18/h1,6H,2-3H2,(H2,9,14)(H,16,17,18)
InChIKeyLAQGFTYHWCONOH-UHFFFAOYSA-N
XLogP-1.16
TPSA148.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-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 (5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 10381654) is (5-carbamoyl-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 (5-carbamoyl-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 (5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is NC(=O)n1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of (5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The InChIKey is LAQGFTYHWCONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O6S/c9-7(14)12-5-2-11-3-6(4(5)1-10-12)13(8(11)15)19-20(16,17)18/h1,6H,2-3H2,(H2,9,14)(H,16,17,18).
What are the key properties of (5-carbamoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
(5-carbamoyl-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 303.26 g/mol, XLogP of -1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-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 10381654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).