(2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol

C19H20FN3O3S2 — CID 11750540

IUPAC(2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@@H](O)[C@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)OC[C@H]1F
InChIInChI=1S/C19H20FN3O3S2/c20-14-11-26-18(16(24)15(14)22-23-21)17(25)19(27-12-7-3-1-4-8-12)28-13-9-5-2-6-10-13/h1-10,14-19,24-25H,11H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeyZTAPWLWCGLARGQ-DUQPFJRNSA-N
MW421.52 g/mol
LogP4.03
Rot. Bonds7

About (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol

(2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol (PubChem CID 11750540) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol
PubChem CID11750540
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name(2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@@H](O)[C@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)OC[C@H]1F
InChIInChI=1S/C19H20FN3O3S2/c20-14-11-26-18(16(24)15(14)22-23-21)17(25)19(27-12-7-3-1-4-8-12)28-13-9-5-2-6-10-13/h1-10,14-19,24-25H,11H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeyZTAPWLWCGLARGQ-DUQPFJRNSA-N
XLogP4.03
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol (CID 11750540) is (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol is [N-]=[N+]=N[C@H]1[C@@H](O)[C@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)OC[C@H]1F.
What is the InChIKey of (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol?
The InChIKey is ZTAPWLWCGLARGQ-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c20-14-11-26-18(16(24)15(14)22-23-21)17(25)19(27-12-7-3-1-4-8-12)28-13-9-5-2-6-10-13/h1-10,14-19,24-25H,11H2/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol?
(2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol has a molecular weight of 421.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-4-azido-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol is sourced from PubChem (CID 11750540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).