1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide

C11H14FN2O6PS — CID 167994931

IUPAC1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](C2OC(COP([O-])(O)=S)C(O)C2F)c1
InChIInChI=1S/C11H14FN2O6PS/c12-8-9(15)7(5-19-21(17,18)22)20-11(8)14-3-1-2-6(4-14)10(13)16/h1-4,7-9,11,15H,5H2,(H3-,13,16,17,18,22)
InChIKeySIQYQBAPGWSZQF-UHFFFAOYSA-N
MW352.28 g/mol
LogP-1.74
Rot. Bonds5

About 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide

1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide (PubChem CID 167994931) has the molecular formula C11H14FN2O6PS and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
PubChem CID167994931
Molecular FormulaC11H14FN2O6PS
Molecular Weight352.28 g/mol
Exact Mass352.03
IUPAC Name1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](C2OC(COP([O-])(O)=S)C(O)C2F)c1
InChIInChI=1S/C11H14FN2O6PS/c12-8-9(15)7(5-19-21(17,18)22)20-11(8)14-3-1-2-6(4-14)10(13)16/h1-4,7-9,11,15H,5H2,(H3-,13,16,17,18,22)
InChIKeySIQYQBAPGWSZQF-UHFFFAOYSA-N
XLogP-1.74
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 56926566
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 162489674
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate
CID 134350198
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 130187489
bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
CID 146470911
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 157020844

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide (CID 167994931) is 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](C2OC(COP([O-])(O)=S)C(O)C2F)c1.
What is the InChIKey of 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is SIQYQBAPGWSZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN2O6PS/c12-8-9(15)7(5-19-21(17,18)22)20-11(8)14-3-1-2-6(4-14)10(13)16/h1-4,7-9,11,15H,5H2,(H3-,13,16,17,18,22).
What are the key properties of 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 352.28 g/mol, XLogP of -1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 167994931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).