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

C7H9N5O5S — CID 69345705

IUPAC(5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESCn1nnc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C7H9N5O5S/c1-10-4-2-11-3-5(6(4)8-9-10)12(7(11)13)17-18(14,15)16/h5H,2-3H2,1H3,(H,14,15,16)
InChIKeyVRARLCQRJKTFKU-UHFFFAOYSA-N
MW275.25 g/mol
LogP-1.16
Rot. Bonds2

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

(5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (PubChem CID 69345705) has the molecular formula C7H9N5O5S and a molecular weight of 275.25 g/mol. Its IUPAC name is (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name(5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
PubChem CID69345705
Molecular FormulaC7H9N5O5S
Molecular Weight275.25 g/mol
Exact Mass275.03
IUPAC Name(5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESCn1nnc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C7H9N5O5S/c1-10-4-2-11-3-5(6(4)8-9-10)12(7(11)13)17-18(14,15)16/h5H,2-3H2,1H3,(H,14,15,16)
InChIKeyVRARLCQRJKTFKU-UHFFFAOYSA-N
XLogP-1.16
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The IUPAC name of (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 69345705) is (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.
What is the SMILES notation for (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The canonical SMILES for (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is Cn1nnc2c1CN1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The InChIKey is VRARLCQRJKTFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O5S/c1-10-4-2-11-3-5(6(4)8-9-10)12(7(11)13)17-18(14,15)16/h5H,2-3H2,1H3,(H,14,15,16).
What are the key properties of (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
(5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate has a molecular weight of 275.25 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-9-oxo-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is sourced from PubChem (CID 69345705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).