hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate

C14H17NO6P2 — CID 59698327

IUPAChydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCP(=O)(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)([O-])O
InChIInChI=1S/C14H17NO6P2/c1-22(17,18)14(16,23(19,20)21)11-15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H2-,17,18,19,20,21)
InChIKeyCKVMSHVGICFESU-UHFFFAOYSA-N
MW357.24 g/mol
LogP0.73
Rot. Bonds5

About hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate

hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate (PubChem CID 59698327) has the molecular formula C14H17NO6P2 and a molecular weight of 357.24 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate
PubChem CID59698327
Molecular FormulaC14H17NO6P2
Molecular Weight357.24 g/mol
Exact Mass357.05
IUPAC Namehydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCP(=O)(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)([O-])O
InChIInChI=1S/C14H17NO6P2/c1-22(17,18)14(16,23(19,20)21)11-15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H2-,17,18,19,20,21)
InChIKeyCKVMSHVGICFESU-UHFFFAOYSA-N
XLogP0.73
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
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-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate (CID 59698327) is hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate is CP(=O)(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)([O-])O.
What is the InChIKey of hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate?
The InChIKey is CKVMSHVGICFESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6P2/c1-22(17,18)14(16,23(19,20)21)11-15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H2-,17,18,19,20,21).
What are the key properties of hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate?
hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate has a molecular weight of 357.24 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate is sourced from PubChem (CID 59698327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).