2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

C9H15O7P — CID 166479180

IUPAC2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESC#C[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H15O7P/c1-2-5-7(10)9(12)8(11)6(16-5)3-4-17(13,14)15/h1,5-12H,3-4H2,(H2,13,14,15)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyIDVCLLWRNXFSLX-JGKVKWKGSA-N
MW266.19 g/mol
LogP-1.96
Rot. Bonds3

About 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (PubChem CID 166479180) has the molecular formula C9H15O7P and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
PubChem CID166479180
Molecular FormulaC9H15O7P
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESC#C[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H15O7P/c1-2-5-7(10)9(12)8(11)6(16-5)3-4-17(13,14)15/h1,5-12H,3-4H2,(H2,13,14,15)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyIDVCLLWRNXFSLX-JGKVKWKGSA-N
XLogP-1.96
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid with MolForge

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Related Compounds

2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
CID 166172125
(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide
CID 161280575
6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
CID 130466601
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid
CID 167491247
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
CID 160977640
(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
CID 131002864
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 176556373

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (CID 166479180) is 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is C#C[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The InChIKey is IDVCLLWRNXFSLX-JGKVKWKGSA-N. The full InChI is InChI=1S/C9H15O7P/c1-2-5-7(10)9(12)8(11)6(16-5)3-4-17(13,14)15/h1,5-12H,3-4H2,(H2,13,14,15)/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid has a molecular weight of 266.19 g/mol, XLogP of -1.96, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 166479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).