(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H40FN3O15 — CID 131736868

IUPAC(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1F
InChIInChI=1S/C27H40FN3O15/c28-16-24(46-27-22(39)20(37)18(35)14(9-33)44-27)23(41-10-12-4-2-1-3-5-12)15(45-25(16)40-7-6-30-31-29)11-42-26-21(38)19(36)17(34)13(8-32)43-26/h1-5,13-27,32-39H,6-11H2/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1
InChIKeyXWVUHWXGRVJTGS-VUGRZASSSA-N
MW665.62 g/mol
LogP-3.04
Rot. Bonds14

About (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131736868) has the molecular formula C27H40FN3O15 and a molecular weight of 665.62 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131736868
Molecular FormulaC27H40FN3O15
Molecular Weight665.62 g/mol
Exact Mass665.24
IUPAC Name(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1F
InChIInChI=1S/C27H40FN3O15/c28-16-24(46-27-22(39)20(37)18(35)14(9-33)44-27)23(41-10-12-4-2-1-3-5-12)15(45-25(16)40-7-6-30-31-29)11-42-26-21(38)19(36)17(34)13(8-32)43-26/h1-5,13-27,32-39H,6-11H2/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1
InChIKeyXWVUHWXGRVJTGS-VUGRZASSSA-N
XLogP-3.04
TPSA275.21 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 5-3.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

Amygdalin
CID 656516
2-Phenyl-2-(3,4,5-Trihydroxy-6-((3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxymethyl)Oxan-2-Yl)Oxyacetonitrile
CID 2180
Benzyl b-primeveroside
CID 14730864
Hydrangeifolin I
CID 10549806
Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
Lucuminoside
CID 4475723
(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
Neoamygdalin
CID 441462
(alphaR)-alpha-((6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile
CID 656493
Benzyl b-sophoropyranoside
CID 73157713
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-2-{[(2S,3S,4S,5S,6R)-2-(benzyloxy)-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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44405116

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131736868) is (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1F.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XWVUHWXGRVJTGS-VUGRZASSSA-N. The full InChI is InChI=1S/C27H40FN3O15/c28-16-24(46-27-22(39)20(37)18(35)14(9-33)44-27)23(41-10-12-4-2-1-3-5-12)15(45-25(16)40-7-6-30-31-29)11-42-26-21(38)19(36)17(34)13(8-32)43-26/h1-5,13-27,32-39H,6-11H2/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 665.62 g/mol, XLogP of -3.04, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-5-fluoro-3-phenylmethoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131736868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).