(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol

C18H24FNO12 — CID 127030803

IUPAC(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)CF)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H24FNO12/c19-5-9(22)14-11(24)12(25)17(30-14)32-16-13(26)15(10(23)6-21)31-18(16)29-8-3-1-7(2-4-8)20(27)28/h1-4,9-18,21-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15+,16-,17+,18-/m1/s1
InChIKeyHFFOYPRMWDAQCQ-XBCQJDOOSA-N
MW465.38 g/mol
LogP-2.43
Rot. Bonds9

About (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol

(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol (PubChem CID 127030803) has the molecular formula C18H24FNO12 and a molecular weight of 465.38 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol
PubChem CID127030803
Molecular FormulaC18H24FNO12
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)CF)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H24FNO12/c19-5-9(22)14-11(24)12(25)17(30-14)32-16-13(26)15(10(23)6-21)31-18(16)29-8-3-1-7(2-4-8)20(27)28/h1-4,9-18,21-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15+,16-,17+,18-/m1/s1
InChIKeyHFFOYPRMWDAQCQ-XBCQJDOOSA-N
XLogP-2.43
TPSA201.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500465.38
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
CID 11597192
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
actinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
CID 163199484
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-phenoxyoxolane-3,4-diol
CID 131855111
(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-phenoxyoxolane-3,4-diol
CID 69116677
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol (CID 127030803) is (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol is O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)CF)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol?
The InChIKey is HFFOYPRMWDAQCQ-XBCQJDOOSA-N. The full InChI is InChI=1S/C18H24FNO12/c19-5-9(22)14-11(24)12(25)17(30-14)32-16-13(26)15(10(23)6-21)31-18(16)29-8-3-1-7(2-4-8)20(27)28/h1-4,9-18,21-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15+,16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol?
(2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol has a molecular weight of 465.38 g/mol, XLogP of -2.43, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-[(1S)-2-fluoro-1-hydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 127030803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).