(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol

C14H25O7P — CID 166172125

IUPAC(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
SMILESC#CC[C@H]1O[C@H](CCP(=O)(OCC)OCC)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H25O7P/c1-4-7-10-12(15)14(17)13(16)11(21-10)8-9-22(18,19-5-2)20-6-3/h1,10-17H,5-9H2,2-3H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyDXZROGZYGFAJPQ-DHGKCCLASA-N
MW336.32 g/mol
LogP0.52
Rot. Bonds8

About (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol (PubChem CID 166172125) has the molecular formula C14H25O7P and a molecular weight of 336.32 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
PubChem CID166172125
Molecular FormulaC14H25O7P
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Name(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
SMILESC#CC[C@H]1O[C@H](CCP(=O)(OCC)OCC)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H25O7P/c1-4-7-10-12(15)14(17)13(16)11(21-10)8-9-22(18,19-5-2)20-6-3/h1,10-17H,5-9H2,2-3H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyDXZROGZYGFAJPQ-DHGKCCLASA-N
XLogP0.52
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol (CID 166172125) is (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol is C#CC[C@H]1O[C@H](CCP(=O)(OCC)OCC)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol?
The InChIKey is DXZROGZYGFAJPQ-DHGKCCLASA-N. The full InChI is InChI=1S/C14H25O7P/c1-4-7-10-12(15)14(17)13(16)11(21-10)8-9-22(18,19-5-2)20-6-3/h1,10-17H,5-9H2,2-3H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol has a molecular weight of 336.32 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol is sourced from PubChem (CID 166172125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).