(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane

C17H23FN6O2S — CID 164844025

IUPAC(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane
SMILESCCCCO[C@H]1[C@H](F)[C@@H](N=[N+]=[N-])[C@H](Sc2ccc(C)cc2)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C17H23FN6O2S/c1-3-4-9-25-16-13(10-21-23-19)26-17(15(14(16)18)22-24-20)27-12-7-5-11(2)6-8-12/h5-8,13-17H,3-4,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyVXNANSISLVUNDB-HHARLNAUSA-N
MW394.48 g/mol
LogP5.32
Rot. Bonds9

About (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane

(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane (PubChem CID 164844025) has the molecular formula C17H23FN6O2S and a molecular weight of 394.48 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane
PubChem CID164844025
Molecular FormulaC17H23FN6O2S
Molecular Weight394.48 g/mol
Exact Mass394.16
IUPAC Name(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane
SMILESCCCCO[C@H]1[C@H](F)[C@@H](N=[N+]=[N-])[C@H](Sc2ccc(C)cc2)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C17H23FN6O2S/c1-3-4-9-25-16-13(10-21-23-19)26-17(15(14(16)18)22-24-20)27-12-7-5-11(2)6-8-12/h5-8,13-17H,3-4,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyVXNANSISLVUNDB-HHARLNAUSA-N
XLogP5.32
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane?
The IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane (CID 164844025) is (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane is CCCCO[C@H]1[C@H](F)[C@@H](N=[N+]=[N-])[C@H](Sc2ccc(C)cc2)O[C@@H]1CN=[N+]=[N-].
What is the InChIKey of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane?
The InChIKey is VXNANSISLVUNDB-HHARLNAUSA-N. The full InChI is InChI=1S/C17H23FN6O2S/c1-3-4-9-25-16-13(10-21-23-19)26-17(15(14(16)18)22-24-20)27-12-7-5-11(2)6-8-12/h5-8,13-17H,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-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane?
(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane has a molecular weight of 394.48 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxane is sourced from PubChem (CID 164844025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).