(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C11H19N3O9 — CID 173488418

IUPAC(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=N[C@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19N3O9/c12-14-13-10-8(19)6(17)4(2-21-10)23-11-9(20)7(18)5(16)3(1-15)22-11/h3-11,15-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/m1/s1
InChIKeyFKNHLANJZJHHSY-MRRNQDDQSA-N
MW337.29 g/mol
LogP-3.44
Rot. Bonds4

About (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 173488418) has the molecular formula C11H19N3O9 and a molecular weight of 337.29 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID173488418
Molecular FormulaC11H19N3O9
Molecular Weight337.29 g/mol
Exact Mass337.11
IUPAC Name(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=N[C@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19N3O9/c12-14-13-10-8(19)6(17)4(2-21-10)23-11-9(20)7(18)5(16)3(1-15)22-11/h3-11,15-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/m1/s1
InChIKeyFKNHLANJZJHHSY-MRRNQDDQSA-N
XLogP-3.44
TPSA197.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.29
LogP ≤ 5-3.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 25235749
(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 171122294
(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91862328
(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CID 6604523
(2R,3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124746214
(2R,3R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140539179
(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-6-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14607279
2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170170074
N-[(2R,4R,5S)-2-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 123355591
[(3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate
CID 91857905
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 173488418) is (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=N[C@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FKNHLANJZJHHSY-MRRNQDDQSA-N. The full InChI is InChI=1S/C11H19N3O9/c12-14-13-10-8(19)6(17)4(2-21-10)23-11-9(20)7(18)5(16)3(1-15)22-11/h3-11,15-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 337.29 g/mol, XLogP of -3.44, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 173488418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).