2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid

C11H14NO6P — CID 18403085

IUPAC2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)c1ccncc1)C(=O)O
InChIInChI=1S/C11H14NO6P/c13-10(14)2-1-8(11(15)16)7-19(17,18)9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyHJDHHXUMBDCJHS-UHFFFAOYSA-N
MW287.21 g/mol
LogP0.54
Rot. Bonds7

About 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid

2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid (PubChem CID 18403085) has the molecular formula C11H14NO6P and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
PubChem CID18403085
Molecular FormulaC11H14NO6P
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)c1ccncc1)C(=O)O
InChIInChI=1S/C11H14NO6P/c13-10(14)2-1-8(11(15)16)7-19(17,18)9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyHJDHHXUMBDCJHS-UHFFFAOYSA-N
XLogP0.54
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 50.54
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

2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735
2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
CID 22460665
CID 22460507
CID 22460507
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid
CID 87379102
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
(4R)-4-amino-5-pyridin-4-ylpentanoic acid
CID 66644679
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid (CID 18403085) is 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)c1ccncc1)C(=O)O.
What is the InChIKey of 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid?
The InChIKey is HJDHHXUMBDCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO6P/c13-10(14)2-1-8(11(15)16)7-19(17,18)9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid has a molecular weight of 287.21 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 18403085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).