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

C6H7N5O5S — CID 69346232

IUPAC(9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate
SMILESO=C1N2Cc3n[nH]nc3C(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H7N5O5S/c12-6-10-1-3-5(8-9-7-3)4(2-10)11(6)16-17(13,14)15/h4H,1-2H2,(H,7,8,9)(H,13,14,15)
InChIKeyJGHOZNVQNAKZQE-UHFFFAOYSA-N
MW261.22 g/mol
LogP-1.17
Rot. Bonds2

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

(9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate (PubChem CID 69346232) has the molecular formula C6H7N5O5S and a molecular weight of 261.22 g/mol. Its IUPAC name is (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name(9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate
PubChem CID69346232
Molecular FormulaC6H7N5O5S
Molecular Weight261.22 g/mol
Exact Mass261.02
IUPAC Name(9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate
SMILESO=C1N2Cc3n[nH]nc3C(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H7N5O5S/c12-6-10-1-3-5(8-9-7-3)4(2-10)11(6)16-17(13,14)15/h4H,1-2H2,(H,7,8,9)(H,13,14,15)
InChIKeyJGHOZNVQNAKZQE-UHFFFAOYSA-N
XLogP-1.17
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-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 (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate?
The IUPAC name of (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate (CID 69346232) is (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate.
What is the SMILES notation for (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate?
The canonical SMILES for (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate is O=C1N2Cc3n[nH]nc3C(C2)N1OS(=O)(=O)O.
What is the InChIKey of (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate?
The InChIKey is JGHOZNVQNAKZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O5S/c12-6-10-1-3-5(8-9-7-3)4(2-10)11(6)16-17(13,14)15/h4H,1-2H2,(H,7,8,9)(H,13,14,15).
What are the key properties of (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate?
(9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate has a molecular weight of 261.22 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl) hydrogen sulfate is sourced from PubChem (CID 69346232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).