(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate

C6H12FO9P — CID 175056862

IUPAC(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
SMILESO=C(F)C(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H12FO9P/c7-6(12)5(11)4(10)3(9)2(8)1-16-17(13,14)15/h2-5,8-11H,1H2,(H2,13,14,15)
InChIKeyDMAOSHHCZKJFDM-UHFFFAOYSA-N
MW278.13 g/mol
LogP-2.96
Rot. Bonds7

About (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate

(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate (PubChem CID 175056862) has the molecular formula C6H12FO9P and a molecular weight of 278.13 g/mol. Its IUPAC name is (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
PubChem CID175056862
Molecular FormulaC6H12FO9P
Molecular Weight278.13 g/mol
Exact Mass278.02
IUPAC Name(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
SMILESO=C(F)C(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H12FO9P/c7-6(12)5(11)4(10)3(9)2(8)1-16-17(13,14)15/h2-5,8-11H,1H2,(H2,13,14,15)
InChIKeyDMAOSHHCZKJFDM-UHFFFAOYSA-N
XLogP-2.96
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.13
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
CID 89401296
CID 89401296
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 156618029
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
CID 131881916
CID 131881916

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The IUPAC name of (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate (CID 175056862) is (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate.
What is the SMILES notation for (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The canonical SMILES for (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate is O=C(F)C(O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The InChIKey is DMAOSHHCZKJFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FO9P/c7-6(12)5(11)4(10)3(9)2(8)1-16-17(13,14)15/h2-5,8-11H,1H2,(H2,13,14,15).
What are the key properties of (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate has a molecular weight of 278.13 g/mol, XLogP of -2.96, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate is sourced from PubChem (CID 175056862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).