(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol

C12H14FN3O4S — CID 132537636

IUPAC(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C12H14FN3O4S/c13-6-1-3-7(4-2-6)21-12-9(15-16-14)11(19)10(18)8(5-17)20-12/h1-4,8-12,17-19H,5H2/t8-,9-,10-,11-,12+/m1/s1
InChIKeyRMVHUBCXHKNGPT-OOCWMUITSA-N
MW315.33 g/mol
LogP1.04
Rot. Bonds4

About (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 132537636) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID132537636
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C12H14FN3O4S/c13-6-1-3-7(4-2-6)21-12-9(15-16-14)11(19)10(18)8(5-17)20-12/h1-4,8-12,17-19H,5H2/t8-,9-,10-,11-,12+/m1/s1
InChIKeyRMVHUBCXHKNGPT-OOCWMUITSA-N
XLogP1.04
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 46885358
(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
CID 138966129
(2R,4S,5R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 122468184
(2S,3R,4R,5R)-2-[azido(hydroxy)methyl]-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137527336
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137531440
(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138516921
(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138577361
[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
CID 164843969
(2R,3R,4S,5R,6R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175299
(2R,3R,4S,5R,6R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175360
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
(2R,4S,5R)-4-azido-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 166587158

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol (CID 132537636) is (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc(F)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is RMVHUBCXHKNGPT-OOCWMUITSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c13-6-1-3-7(4-2-6)21-12-9(15-16-14)11(19)10(18)8(5-17)20-12/h1-4,8-12,17-19H,5H2/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 315.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 132537636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).