methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid

C9H12N4O3PS+ — CID 146571713

IUPACmethoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid
SMILESCOP(=O)(O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H11N4O3PS/c1-16-17(14,15)6-5-13-7-8(18-12-13)9-10-3-2-4-11-9/h2-4,7H,5-6H2,1H3/p+1
InChIKeyUINBXGDHXFBTPC-UHFFFAOYSA-O
MW287.26 g/mol
LogP0.72
Rot. Bonds5

About methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid

methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid (PubChem CID 146571713) has the molecular formula C9H12N4O3PS+ and a molecular weight of 287.26 g/mol. Its IUPAC name is methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid.

Molecular Properties

Compound Namemethoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid
PubChem CID146571713
Molecular FormulaC9H12N4O3PS+
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Namemethoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid
SMILESCOP(=O)(O)CC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H11N4O3PS/c1-16-17(14,15)6-5-13-7-8(18-12-13)9-10-3-2-4-11-9/h2-4,7H,5-6H2,1H3/p+1
InChIKeyUINBXGDHXFBTPC-UHFFFAOYSA-O
XLogP0.72
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid?
The IUPAC name of methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid (CID 146571713) is methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid.
What is the SMILES notation for methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid?
The canonical SMILES for methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid is COP(=O)(O)CC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid?
The InChIKey is UINBXGDHXFBTPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N4O3PS/c1-16-17(14,15)6-5-13-7-8(18-12-13)9-10-3-2-4-11-9/h2-4,7H,5-6H2,1H3/p+1.
What are the key properties of methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid?
methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid has a molecular weight of 287.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)ethyl]phosphinic acid is sourced from PubChem (CID 146571713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).