(2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol

C13H16FN3O4 — CID 54019185

IUPAC(2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C13H16FN3O4/c14-10-11(16-17-15)12(19)9(6-18)21-13(10)20-7-8-4-2-1-3-5-8/h1-5,9-13,18-19H,6-7H2/t9-,10+,11+,12-,13+/m1/s1
InChIKeyKXSVZMAXTFDVRZ-SJHCENCUSA-N
MW297.29 g/mol
LogP1.30
Rot. Bonds5

About (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol

(2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol (PubChem CID 54019185) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol
PubChem CID54019185
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C13H16FN3O4/c14-10-11(16-17-15)12(19)9(6-18)21-13(10)20-7-8-4-2-1-3-5-8/h1-5,9-13,18-19H,6-7H2/t9-,10+,11+,12-,13+/m1/s1
InChIKeyKXSVZMAXTFDVRZ-SJHCENCUSA-N
XLogP1.30
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol with MolForge

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Related Compounds

Benzyl beta-d-glucopyranoside
CID 188977
2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 4984739
Benzyl Alpha-D-Mannopyranoside
CID 10956572
2,4-O-Benzylidenehexitol
CID 247001
beta-D-Galactopyranoside, phenylmethyl
CID 11032917
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol
CID 23641103
3-Amino-4-methoxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 238131
(5-Amino-4-azido-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979040
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137651356
(2S,3R,4S,5S,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137654916
Benzyl glucopyranoside
CID 11076492
[(2R,3S,4S,5R,6R)-4,5-diamino-3,6-dibenzyloxy-tetrahydropyran-2-yl]methanol
CID 485310

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
The IUPAC name of (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol (CID 54019185) is (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol is [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@H]1F.
What is the InChIKey of (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
The InChIKey is KXSVZMAXTFDVRZ-SJHCENCUSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-10-11(16-17-15)12(19)9(6-18)21-13(10)20-7-8-4-2-1-3-5-8/h1-5,9-13,18-19H,6-7H2/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
(2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol has a molecular weight of 297.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-4-azido-5-fluoro-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 54019185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).