hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate

C13H15NO7P2 — CID 11256897

IUPAChydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESO=P([O-])(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)
InChIKeyZYEONEYSNIUGRA-UHFFFAOYSA-N
MW359.21 g/mol
LogP0.01
Rot. Bonds5

About hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate

hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate (PubChem CID 11256897) has the molecular formula C13H15NO7P2 and a molecular weight of 359.21 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
PubChem CID11256897
Molecular FormulaC13H15NO7P2
Molecular Weight359.21 g/mol
Exact Mass359.03
IUPAC Namehydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESO=P([O-])(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)
InChIKeyZYEONEYSNIUGRA-UHFFFAOYSA-N
XLogP0.01
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate (CID 11256897) is hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate is O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The InChIKey is ZYEONEYSNIUGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21).
What are the key properties of hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate has a molecular weight of 359.21 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 11256897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).