[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxyphosphonic...

General Information

Structure

Molecular Formula

C₁₈H₃₃O₁₉P

Molecular Mass

584.416981

Exact Mass

584.13536547

Charge

InChI

InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m0/s1

InChIKey

HDQMHAJOIVYOIP-QPBMUXFQSA-N

Canonic Smiles

OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H]2O)CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O)O

Isomeric Smiles

OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O

Calculated Properties

JChem

Acid pKa

1.2229149

H Acceptors

H Donor

LogD (pH = 5.5)

-9.039722

LogD (pH = 7.4)

-10.12994

Log P

-6.5977764

Molar Refractivity

111.6229

Polarizability

47.39439

Polar Surface Area

315.21

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-2.38

LOG S

-1.06

Solubility (Water)

5.08e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxyphosphonic acid

Synonyms

1-3 Sugar Ring of Pentamannosyl 6-Phosphate

IUPAC name

{[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid

Names and Identifiers

Registration numbers

PubChem SID

16096592346504702

PubChem CID

46936481

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available