[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide

C12H15F3N2O8S — CID 118559052

IUPAC[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=S(=O)(OC1O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C6H9F3O7S.C6H6N2O/c7-6(8,9)17(13,14)16-5-4(12)3(11)2(1-10)15-5;7-6(9)5-2-1-3-8-4-5/h2-5,10-12H,1H2;1-4H,(H2,7,9)/t2-,3-,4-,5?;/m1./s1
InChIKeyRHYKTDYCIBQEPW-QHEAFLAXSA-N
MW404.32 g/mol
LogP-1.53
Rot. Bonds4

About [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide

[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide (PubChem CID 118559052) has the molecular formula C12H15F3N2O8S and a molecular weight of 404.32 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide
PubChem CID118559052
Molecular FormulaC12H15F3N2O8S
Molecular Weight404.32 g/mol
Exact Mass404.05
IUPAC Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=S(=O)(OC1O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F
InChIInChI=1S/C6H9F3O7S.C6H6N2O/c7-6(8,9)17(13,14)16-5-4(12)3(11)2(1-10)15-5;7-6(9)5-2-1-3-8-4-5/h2-5,10-12H,1H2;1-4H,(H2,7,9)/t2-,3-,4-,5?;/m1./s1
InChIKeyRHYKTDYCIBQEPW-QHEAFLAXSA-N
XLogP-1.53
TPSA169.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide?
The IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide (CID 118559052) is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide.
What is the SMILES notation for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide?
The canonical SMILES for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=S(=O)(OC1O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F.
What is the InChIKey of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide?
The InChIKey is RHYKTDYCIBQEPW-QHEAFLAXSA-N. The full InChI is InChI=1S/C6H9F3O7S.C6H6N2O/c7-6(8,9)17(13,14)16-5-4(12)3(11)2(1-10)15-5;7-6(9)5-2-1-3-8-4-5/h2-5,10-12H,1H2;1-4H,(H2,7,9)/t2-,3-,4-,5?;/m1./s1.
What are the key properties of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide?
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide has a molecular weight of 404.32 g/mol, XLogP of -1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] trifluoromethanesulfonate;pyridine-3-carboxamide is sourced from PubChem (CID 118559052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).