(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol

C20H32FN3O4SSi — CID 138966129

IUPAC(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
SMILESCC(C)(C)[Si](F)(c1ccc(SCC2O[C@@H](N=[N+]=[N-])C(O)C(O)[C@@H]2O)cc1)C(C)(C)C
InChIInChI=1S/C20H32FN3O4SSi/c1-19(2,3)30(21,20(4,5)6)13-9-7-12(8-10-13)29-11-14-15(25)16(26)17(27)18(28-14)23-24-22/h7-10,14-18,25-27H,11H2,1-6H3/t14?,15-,16?,17?,18-/m1/s1
InChIKeyFYBMUNCBZTVDDG-QOGDJRHHSA-N
MW457.64 g/mol
LogP3.62
Rot. Bonds5

About (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol

(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol (PubChem CID 138966129) has the molecular formula C20H32FN3O4SSi and a molecular weight of 457.64 g/mol. Its IUPAC name is (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
PubChem CID138966129
Molecular FormulaC20H32FN3O4SSi
Molecular Weight457.64 g/mol
Exact Mass457.19
IUPAC Name(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
SMILESCC(C)(C)[Si](F)(c1ccc(SCC2O[C@@H](N=[N+]=[N-])C(O)C(O)[C@@H]2O)cc1)C(C)(C)C
InChIInChI=1S/C20H32FN3O4SSi/c1-19(2,3)30(21,20(4,5)6)13-9-7-12(8-10-13)29-11-14-15(25)16(26)17(27)18(28-14)23-24-22/h7-10,14-18,25-27H,11H2,1-6H3/t14?,15-,16?,17?,18-/m1/s1
InChIKeyFYBMUNCBZTVDDG-QOGDJRHHSA-N
XLogP3.62
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.62
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 138966127
(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
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
(3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 169956292
CID 173798947
CID 173798947
CID 173799852
CID 173799852
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 132537636
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 11266468
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
CID 11645536
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol (CID 138966129) is (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol is CC(C)(C)[Si](F)(c1ccc(SCC2O[C@@H](N=[N+]=[N-])C(O)C(O)[C@@H]2O)cc1)C(C)(C)C.
What is the InChIKey of (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol?
The InChIKey is FYBMUNCBZTVDDG-QOGDJRHHSA-N. The full InChI is InChI=1S/C20H32FN3O4SSi/c1-19(2,3)30(21,20(4,5)6)13-9-7-12(8-10-13)29-11-14-15(25)16(26)17(27)18(28-14)23-24-22/h7-10,14-18,25-27H,11H2,1-6H3/t14?,15-,16?,17?,18-/m1/s1.
What are the key properties of (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol?
(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol has a molecular weight of 457.64 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol is sourced from PubChem (CID 138966129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).