[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate

C19H31F3N2O5SSi — CID 87090984

IUPAC[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate
SMILESCC[C@H]1O[C@@H](c2ccncc2N)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H31F3N2O5SSi/c1-7-14-17(28-30(25,26)19(20,21)22)16(29-31(5,6)18(2,3)4)10-15(27-14)12-8-9-24-11-13(12)23/h8-9,11,14-17H,7,10,23H2,1-6H3/t14-,15-,16+,17-/m1/s1
InChIKeyYALKOTSIZMFHGY-WCXIOVBPSA-N
MW484.61 g/mol
LogP4.53
Rot. Bonds6

About [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate

[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate (PubChem CID 87090984) has the molecular formula C19H31F3N2O5SSi and a molecular weight of 484.61 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate
PubChem CID87090984
Molecular FormulaC19H31F3N2O5SSi
Molecular Weight484.61 g/mol
Exact Mass484.17
IUPAC Name[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate
SMILESCC[C@H]1O[C@@H](c2ccncc2N)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H31F3N2O5SSi/c1-7-14-17(28-30(25,26)19(20,21)22)16(29-31(5,6)18(2,3)4)10-15(27-14)12-8-9-24-11-13(12)23/h8-9,11,14-17H,7,10,23H2,1-6H3/t14-,15-,16+,17-/m1/s1
InChIKeyYALKOTSIZMFHGY-WCXIOVBPSA-N
XLogP4.53
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate (CID 87090984) is [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate is CC[C@H]1O[C@@H](c2ccncc2N)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate?
The InChIKey is YALKOTSIZMFHGY-WCXIOVBPSA-N. The full InChI is InChI=1S/C19H31F3N2O5SSi/c1-7-14-17(28-30(25,26)19(20,21)22)16(29-31(5,6)18(2,3)4)10-15(27-14)12-8-9-24-11-13(12)23/h8-9,11,14-17H,7,10,23H2,1-6H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate?
[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate has a molecular weight of 484.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87090984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).