[(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate

C6H11F2O9P — CID 87630343

IUPAC[(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@@](F)(OF)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H11F2O9P/c7-6(2-9,17-8)5(12)4(11)3(10)1-16-18(13,14)15/h2-5,10-12H,1H2,(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKeyNGGZXNXKODCYRV-ARQDHWQXSA-N
MW296.12 g/mol
LogP-2.06
Rot. Bonds8

About [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate

[(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate (PubChem CID 87630343) has the molecular formula C6H11F2O9P and a molecular weight of 296.12 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
PubChem CID87630343
Molecular FormulaC6H11F2O9P
Molecular Weight296.12 g/mol
Exact Mass296.01
IUPAC Name[(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@@](F)(OF)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H11F2O9P/c7-6(2-9,17-8)5(12)4(11)3(10)1-16-18(13,14)15/h2-5,10-12H,1H2,(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKeyNGGZXNXKODCYRV-ARQDHWQXSA-N
XLogP-2.06
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate (CID 87630343) is [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate is O=C[C@@](F)(OF)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
The InChIKey is NGGZXNXKODCYRV-ARQDHWQXSA-N. The full InChI is InChI=1S/C6H11F2O9P/c7-6(2-9,17-8)5(12)4(11)3(10)1-16-18(13,14)15/h2-5,10-12H,1H2,(H2,13,14,15)/t3-,4-,5+,6-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
[(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate has a molecular weight of 296.12 g/mol, XLogP of -2.06, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-fluoro-5-fluorooxy-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 87630343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).