[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid

C9H12F2NO6P — CID 69434839

IUPAC[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid
SMILESCc1ncc(C(O)C(F)(F)P(=O)(O)O)c(CO)c1O
InChIInChI=1S/C9H12F2NO6P/c1-4-7(14)6(3-13)5(2-12-4)8(15)9(10,11)19(16,17)18/h2,8,13-15H,3H2,1H3,(H2,16,17,18)
InChIKeyULTICYKKJPMZPO-UHFFFAOYSA-N
MW299.17 g/mol
LogP0.39
Rot. Bonds4

About [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid

[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid (PubChem CID 69434839) has the molecular formula C9H12F2NO6P and a molecular weight of 299.17 g/mol. Its IUPAC name is [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid
PubChem CID69434839
Molecular FormulaC9H12F2NO6P
Molecular Weight299.17 g/mol
Exact Mass299.04
IUPAC Name[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid
SMILESCc1ncc(C(O)C(F)(F)P(=O)(O)O)c(CO)c1O
InChIInChI=1S/C9H12F2NO6P/c1-4-7(14)6(3-13)5(2-12-4)8(15)9(10,11)19(16,17)18/h2,8,13-15H,3H2,1H3,(H2,16,17,18)
InChIKeyULTICYKKJPMZPO-UHFFFAOYSA-N
XLogP0.39
TPSA131.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-methylphosphinic acid
CID 21352219
bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium
CID 69100108
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 162159235
1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
CID 23342911
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
CID 24794348
5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid
CID 91092545
1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 53236170
5-ethynyl-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 13491773
ethyl 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate
CID 45097237
5-(azidomethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20577176
potassium;hydride;5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 174533027

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid (CID 69434839) is [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid is Cc1ncc(C(O)C(F)(F)P(=O)(O)O)c(CO)c1O.
What is the InChIKey of [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid?
The InChIKey is ULTICYKKJPMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2NO6P/c1-4-7(14)6(3-13)5(2-12-4)8(15)9(10,11)19(16,17)18/h2,8,13-15H,3H2,1H3,(H2,16,17,18).
What are the key properties of [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid?
[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid has a molecular weight of 299.17 g/mol, XLogP of 0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid is sourced from PubChem (CID 69434839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).