[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol

C17H24FN3O3S — CID 164843969

IUPAC[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
SMILESCCCCO[C@H]1[C@H](F)[C@@H](N=[N+]=[N-])[C@H](Sc2ccc(C)cc2)O[C@@H]1CO
InChIInChI=1S/C17H24FN3O3S/c1-3-4-9-23-16-13(10-22)24-17(15(14(16)18)20-21-19)25-12-7-5-11(2)6-8-12/h5-8,13-17,22H,3-4,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyYIHCZYSOVHBHRT-HHARLNAUSA-N
MW369.46 g/mol
LogP4.01
Rot. Bonds8

About [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol

[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol (PubChem CID 164843969) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
PubChem CID164843969
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
SMILESCCCCO[C@H]1[C@H](F)[C@@H](N=[N+]=[N-])[C@H](Sc2ccc(C)cc2)O[C@@H]1CO
InChIInChI=1S/C17H24FN3O3S/c1-3-4-9-23-16-13(10-22)24-17(15(14(16)18)20-21-19)25-12-7-5-11(2)6-8-12/h5-8,13-17,22H,3-4,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyYIHCZYSOVHBHRT-HHARLNAUSA-N
XLogP4.01
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol with MolForge

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Related Compounds

2-(azidomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258409
(2R,3S,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 101781566
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 102448422
[(2R,3R,4R,5R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol
CID 137527066
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137531440
[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol
CID 139575684
(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 164844025
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol
CID 167266539
(2S,3R,4S,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane
CID 167547715
[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
CID 167557263
5-Azido-2-(azidomethyl)-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxane
CID 167640386

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol (CID 164843969) is [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol is CCCCO[C@H]1[C@H](F)[C@@H](N=[N+]=[N-])[C@H](Sc2ccc(C)cc2)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
The InChIKey is YIHCZYSOVHBHRT-HHARLNAUSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-3-4-9-23-16-13(10-22)24-17(15(14(16)18)20-21-19)25-12-7-5-11(2)6-8-12/h5-8,13-17,22H,3-4,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol has a molecular weight of 369.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol is sourced from PubChem (CID 164843969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).