[4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate

C8H7F3NO6P — CID 162599406

IUPAC[4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate
SMILESO=Cc1c(COP(=O)(O)O)cnc(C(F)(F)F)c1O
InChIInChI=1S/C8H7F3NO6P/c9-8(10,11)7-6(14)5(2-13)4(1-12-7)3-18-19(15,16)17/h1-2,14H,3H2,(H2,15,16,17)
InChIKeyHBVCOVSTEVRHBT-UHFFFAOYSA-N
MW301.11 g/mol
LogP1.23
Rot. Bonds4

About [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate

[4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 162599406) has the molecular formula C8H7F3NO6P and a molecular weight of 301.11 g/mol. Its IUPAC name is [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID162599406
Molecular FormulaC8H7F3NO6P
Molecular Weight301.11 g/mol
Exact Mass301.00
IUPAC Name[4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate
SMILESO=Cc1c(COP(=O)(O)O)cnc(C(F)(F)F)c1O
InChIInChI=1S/C8H7F3NO6P/c9-8(10,11)7-6(14)5(2-13)4(1-12-7)3-18-19(15,16)17/h1-2,14H,3H2,(H2,15,16,17)
InChIKeyHBVCOVSTEVRHBT-UHFFFAOYSA-N
XLogP1.23
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-3-hydroxy-2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 130085432
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652
calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
CID 6453762
4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 90271622
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
(2-formylphenyl)methyl dihydrogen phosphate
CID 143907247
5-(aminomethyl)-3-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 133084494
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136842026
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135503663

Frequently Asked Questions

What is the IUPAC name of [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate (CID 162599406) is [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate is O=Cc1c(COP(=O)(O)O)cnc(C(F)(F)F)c1O.
What is the InChIKey of [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is HBVCOVSTEVRHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3NO6P/c9-8(10,11)7-6(14)5(2-13)4(1-12-7)3-18-19(15,16)17/h1-2,14H,3H2,(H2,15,16,17).
What are the key properties of [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate?
[4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 301.11 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 162599406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).