1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate

C12H15F3N2O8S — CID 137359319

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate
SMILESNC(=O)c1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14N2O5.CHF3O3S/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;2-1(3,4)8(5,6)7/h1-4,7-9,11,14-16H,5H2,(H-,12,17);(H,5,6,7)/t7-,8-,9-,11?;/m1./s1
InChIKeyZEWRNTDQENDMQK-FSDYPCQHSA-N
MW404.32 g/mol
LogP-2.26
Rot. Bonds3

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate (PubChem CID 137359319) has the molecular formula C12H15F3N2O8S and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate
PubChem CID137359319
Molecular FormulaC12H15F3N2O8S
Molecular Weight404.32 g/mol
Exact Mass404.05
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate
SMILESNC(=O)c1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14N2O5.CHF3O3S/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;2-1(3,4)8(5,6)7/h1-4,7-9,11,14-16H,5H2,(H-,12,17);(H,5,6,7)/t7-,8-,9-,11?;/m1./s1
InChIKeyZEWRNTDQENDMQK-FSDYPCQHSA-N
XLogP-2.26
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate (CID 137359319) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate is NC(=O)c1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
The InChIKey is ZEWRNTDQENDMQK-FSDYPCQHSA-N. The full InChI is InChI=1S/C11H14N2O5.CHF3O3S/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;2-1(3,4)8(5,6)7/h1-4,7-9,11,14-16H,5H2,(H-,12,17);(H,5,6,7)/t7-,8-,9-,11?;/m1./s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate has a molecular weight of 404.32 g/mol, XLogP of -2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate is sourced from PubChem (CID 137359319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).