dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C20H24FO8P — CID 56840465

IUPACdibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F
InChIInChI=1S/C20H24FO8P/c21-17-19(24)18(23)16(11-22)28-20(17)29-30(25,26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,22-24H,11-13H2/t16-,17-,18-,19-,20+/m1/s1
InChIKeyJEQMDTKAEMUZFP-WAPOTWQKSA-N
MW442.38 g/mol
LogP2.32
Rot. Bonds9

About dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 56840465) has the molecular formula C20H24FO8P and a molecular weight of 442.38 g/mol. Its IUPAC name is dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID56840465
Molecular FormulaC20H24FO8P
Molecular Weight442.38 g/mol
Exact Mass442.12
IUPAC Namedibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F
InChIInChI=1S/C20H24FO8P/c21-17-19(24)18(23)16(11-22)28-20(17)29-30(25,26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,22-24H,11-13H2/t16-,17-,18-,19-,20+/m1/s1
InChIKeyJEQMDTKAEMUZFP-WAPOTWQKSA-N
XLogP2.32
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(3S,4R,6R)-5-fluoro-2-(hydroxymethyl)-6-phenoxyoxane-3,4-diol
CID 172642131
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate
CID 132608779
tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 22137230
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate
CID 10700517
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
tris[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67063061
tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 70126079

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 56840465) is dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F.
What is the InChIKey of dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is JEQMDTKAEMUZFP-WAPOTWQKSA-N. The full InChI is InChI=1S/C20H24FO8P/c21-17-19(24)18(23)16(11-22)28-20(17)29-30(25,26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,22-24H,11-13H2/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 442.38 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 56840465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).