Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose|[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5R,6S...

General Information

Structure

Molecular Formula

C₁₅H₂₃FN₂O₁₆P₂

Molecular Mass

568.2928452

Exact Mass

568.05068415

Charge

InChI

InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1

InChIKey

OAPPZHVTNHJVAL-LJMZODOWSA-N

Canonic Smiles

OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1F)O)O

Isomeric Smiles

OC[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H](O)[C@H]1F

Calculated Properties

JChem

Acid pKa

1.7125988

H Acceptors

H Donor

LogD (pH = 5.5)

-8.533947

LogD (pH = 7.4)

-8.8546295

Log P

-4.1055164

Molar Refractivity

104.7637

Polarizability

43.46071

Polar Surface Area

271.31

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.97

LOG S

-1.43

Solubility (Water)

2.13e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose

IUPAC name

[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

IUPAC Traditional name

{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

Names and Identifiers

Registration numbers

PubChem SID

46506586160967157

PubChem CID

46936887

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available