[[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid

C10H17FO8P2 — CID 155444264

IUPAC[[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)C#CO
InChIInChI=1S/C10H17FO8P2/c1-2-3-8(10(13)9(11)4-5-12)6-19-21(17,18)7-20(14,15)16/h3,9-10,12-13H,2,6-7H2,1H3,(H,17,18)(H2,14,15,16)/b8-3-/t9-,10-/m1/s1
InChIKeyXLQUCQRKNATUFA-HJBJALMNSA-N
MW346.18 g/mol
LogP0.69
Rot. Bonds8

About [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444264) has the molecular formula C10H17FO8P2 and a molecular weight of 346.18 g/mol. Its IUPAC name is [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444264
Molecular FormulaC10H17FO8P2
Molecular Weight346.18 g/mol
Exact Mass346.04
IUPAC Name[[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)C#CO
InChIInChI=1S/C10H17FO8P2/c1-2-3-8(10(13)9(11)4-5-12)6-19-21(17,18)7-20(14,15)16/h3,9-10,12-13H,2,6-7H2,1H3,(H,17,18)(H2,14,15,16)/b8-3-/t9-,10-/m1/s1
InChIKeyXLQUCQRKNATUFA-HJBJALMNSA-N
XLogP0.69
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444264) is [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid is CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)C#CO.
What is the InChIKey of [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is XLQUCQRKNATUFA-HJBJALMNSA-N. The full InChI is InChI=1S/C10H17FO8P2/c1-2-3-8(10(13)9(11)4-5-12)6-19-21(17,18)7-20(14,15)16/h3,9-10,12-13H,2,6-7H2,1H3,(H,17,18)(H2,14,15,16)/b8-3-/t9-,10-/m1/s1.
What are the key properties of [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 346.18 g/mol, XLogP of 0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z,3R,4R)-4-fluoro-3,6-dihydroxy-2-propylidenehex-5-ynoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).