(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol

C16H23FNO7S+ — CID 86343644

IUPAC(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H]1OC(c2ccnc(F)c2)OC[C@H]1O
InChIInChI=1S/C16H23FNO7S/c17-13-3-8(1-2-18-13)16-24-5-9(20)15(25-16)11(22)7-26-6-10(21)14(23)12(26)4-19/h1-3,9-12,14-16,19-23H,4-7H2/q+1/t9-,10-,11-,12-,14+,15+,16?,26?/m1/s1
InChIKeyNSODQKMJNWGZCF-PWFBUBENSA-N
MW392.43 g/mol
LogP-1.93
Rot. Bonds5

About (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol

(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol (PubChem CID 86343644) has the molecular formula C16H23FNO7S+ and a molecular weight of 392.43 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
PubChem CID86343644
Molecular FormulaC16H23FNO7S+
Molecular Weight392.43 g/mol
Exact Mass392.12
IUPAC Name(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H]1OC(c2ccnc(F)c2)OC[C@H]1O
InChIInChI=1S/C16H23FNO7S/c17-13-3-8(1-2-18-13)16-24-5-9(20)15(25-16)11(22)7-26-6-10(21)14(23)12(26)4-19/h1-3,9-12,14-16,19-23H,4-7H2/q+1/t9-,10-,11-,12-,14+,15+,16?,26?/m1/s1
InChIKeyNSODQKMJNWGZCF-PWFBUBENSA-N
XLogP-1.93
TPSA132.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
The IUPAC name of (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol (CID 86343644) is (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
The canonical SMILES for (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H]1OC(c2ccnc(F)c2)OC[C@H]1O.
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
The InChIKey is NSODQKMJNWGZCF-PWFBUBENSA-N. The full InChI is InChI=1S/C16H23FNO7S/c17-13-3-8(1-2-18-13)16-24-5-9(20)15(25-16)11(22)7-26-6-10(21)14(23)12(26)4-19/h1-3,9-12,14-16,19-23H,4-7H2/q+1/t9-,10-,11-,12-,14+,15+,16?,26?/m1/s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol?
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol has a molecular weight of 392.43 g/mol, XLogP of -1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol is sourced from PubChem (CID 86343644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).