[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid

C9H15NO6P2 — CID 142636074

IUPAC[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid
SMILESCCOP(=O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C9H15NO6P2/c1-2-16-18(14,15)9(17(11,12)13)6-8-4-3-5-10-7-8/h3-5,7,9H,2,6H2,1H3,(H,14,15)(H2,11,12,13)
InChIKeyLAADYYVXSODMCW-UHFFFAOYSA-N
MW295.17 g/mol
LogP1.35
Rot. Bonds6

About [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid

[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid (PubChem CID 142636074) has the molecular formula C9H15NO6P2 and a molecular weight of 295.17 g/mol. Its IUPAC name is [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid
PubChem CID142636074
Molecular FormulaC9H15NO6P2
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid
SMILESCCOP(=O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C9H15NO6P2/c1-2-16-18(14,15)9(17(11,12)13)6-8-4-3-5-10-7-8/h3-5,7,9H,2,6H2,1H3,(H,14,15)(H2,11,12,13)
InChIKeyLAADYYVXSODMCW-UHFFFAOYSA-N
XLogP1.35
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-2-pyridin-3-ylethyl)phosphonic acid
CID 15083562
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
3-(2,2-dimethoxyethyl)pyridine
CID 118705230
3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine
CID 130426613
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
CID 86752306
CID 86752306
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
1-pyridin-3-ylpentan-2-ol
CID 62553061
1-methylsulfonyl-3-pyridin-3-ylpropan-2-ol
CID 115832186
2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515

Frequently Asked Questions

What is the IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid?
The IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid (CID 142636074) is [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid.
What is the SMILES notation for [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid?
The canonical SMILES for [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid is CCOP(=O)(O)C(Cc1cccnc1)P(=O)(O)O.
What is the InChIKey of [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid?
The InChIKey is LAADYYVXSODMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6P2/c1-2-16-18(14,15)9(17(11,12)13)6-8-4-3-5-10-7-8/h3-5,7,9H,2,6H2,1H3,(H,14,15)(H2,11,12,13).
What are the key properties of [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid?
[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid has a molecular weight of 295.17 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid is sourced from PubChem (CID 142636074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).