(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol

C28H48FN3O21 — CID 16719678

IUPAC(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=NCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C28H48FN3O21/c29-5-9-13(36)17(40)20(43)26(47-9)52-23-18(41)14(37)11(7-34)50-28(23)53-24-19(42)15(38)10(6-33)49-27(24)51-22-16(39)12(8-35)48-25(21(22)44)46-4-3-45-2-1-31-32-30/h9-28,33-44H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1
InChIKeyZGGZLKYLWZBFOB-PSONJQQMSA-N
MW781.69 g/mol
LogP-7.42
Rot. Bonds17

About (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 16719678) has the molecular formula C28H48FN3O21 and a molecular weight of 781.69 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
PubChem CID16719678
Molecular FormulaC28H48FN3O21
Molecular Weight781.69 g/mol
Exact Mass781.28
IUPAC Name(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=NCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C28H48FN3O21/c29-5-9-13(36)17(40)20(43)26(47-9)52-23-18(41)14(37)11(7-34)50-28(23)53-24-19(42)15(38)10(6-33)49-27(24)51-22-16(39)12(8-35)48-25(21(22)44)46-4-3-45-2-1-31-32-30/h9-28,33-44H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1
InChIKeyZGGZLKYLWZBFOB-PSONJQQMSA-N
XLogP-7.42
TPSA374.59 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.69
LogP ≤ 5-7.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-(5-azidopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102073351
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-(2-azidoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10201667
(2S,4S,5S)-2-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(2S,4S,5R)-2-[(2R,4S,5S)-2-[(2S,4S,5S)-2-[2-(2-aminoethoxy)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162496131
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101100492
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102277240
(2R,4S,5S)-2-[(2R,4S,5R)-2-[(2R,4S,5R)-2-[(2R,4S,5S)-2-[(2R,4S,5R)-2-[(2S,4S,5R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162496104
(3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91862098
(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 171933501
(2S,3R,4S,5S,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91848751
(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 156614846

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol (CID 16719678) is (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol is [N-]=[N+]=NCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is ZGGZLKYLWZBFOB-PSONJQQMSA-N. The full InChI is InChI=1S/C28H48FN3O21/c29-5-9-13(36)17(40)20(43)26(47-9)52-23-18(41)14(37)11(7-34)50-28(23)53-24-19(42)15(38)10(6-33)49-27(24)51-22-16(39)12(8-35)48-25(21(22)44)46-4-3-45-2-1-31-32-30/h9-28,33-44H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol has a molecular weight of 781.69 g/mol, XLogP of -7.42, 17 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[2-(2-azidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 16719678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).