2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid

C8H10N4O3PS+ — CID 146571720

IUPAC2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C8H9N4O3PS/c13-16(14,15)5-4-12-6-7(17-11-12)8-9-2-1-3-10-8/h1-3,6H,4-5H2,(H-,13,14,15)/p+1
InChIKeyITLCYANXFURQEH-UHFFFAOYSA-O
MW273.23 g/mol
LogP0.07
Rot. Bonds4

About 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid

2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid (PubChem CID 146571720) has the molecular formula C8H10N4O3PS+ and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid
PubChem CID146571720
Molecular FormulaC8H10N4O3PS+
Molecular Weight273.23 g/mol
Exact Mass273.02
IUPAC Name2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C8H9N4O3PS/c13-16(14,15)5-4-12-6-7(17-11-12)8-9-2-1-3-10-8/h1-3,6H,4-5H2,(H-,13,14,15)/p+1
InChIKeyITLCYANXFURQEH-UHFFFAOYSA-O
XLogP0.07
TPSA100.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid?
The IUPAC name of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid (CID 146571720) is 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid.
What is the SMILES notation for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid?
The canonical SMILES for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid is O=P(O)(O)CC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid?
The InChIKey is ITLCYANXFURQEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9N4O3PS/c13-16(14,15)5-4-12-6-7(17-11-12)8-9-2-1-3-10-8/h1-3,6H,4-5H2,(H-,13,14,15)/p+1.
What are the key properties of 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid?
2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid has a molecular weight of 273.23 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethylphosphonic acid is sourced from PubChem (CID 146571720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).