2′,4′-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

O-glycosyl compounds

Organic compounds

Organooxygen compounds

Carbohydrates and carbohydrate conjugates

Glycosyl compounds

Calculated Property

kind Value Source
logP -0.82 ALOGPS
logS -2 ALOGPS
Water Solubility 5.50e+00 g/l ALOGPS
logP -1.6 ChemAxon
IUPAC Name (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon
Traditional IUPAC Name (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon
Molecular Weight 510.3786 ChemAxon
Monoisotopic Weight 510.113331659 ChemAxon
SMILES OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@H](OC3=CC=C(C=C3[N+]([O-])=O)[N+]([O-])=O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon
Molecular Formula C18H23FN2O14 ChemAxon
InChI InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1 ChemAxon
InChIKey InChIKey=WFVCNOHOODVBQK-XXGQGYBTSA-N ChemAxon
Polar Surface Area (PSA) 249.94 ChemAxon
Refractivity 105.55 ChemAxon
Polarizability 44.02 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 14 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) 12.08 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Endoglucanase 5A : in Bacillus agaradhaerens