benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C18H21FN2O7P+ — CID 56926566

IUPACbenzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OCc3ccccc3)[C@@H](O)[C@@H]2F)c1
InChIInChI=1S/C18H20FN2O7P/c19-15-16(22)14(28-18(15)21-8-4-7-13(9-21)17(20)23)11-27-29(24,25)26-10-12-5-2-1-3-6-12/h1-9,14-16,18,22H,10-11H2,(H2-,20,23,24,25)/p+1/t14-,15+,16-,18-/m1/s1
InChIKeyMKUMHCITSSWXDJ-KYHPRHEASA-O
MW427.35 g/mol
LogP1.00
Rot. Bonds8

About benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 56926566) has the molecular formula C18H21FN2O7P+ and a molecular weight of 427.35 g/mol. Its IUPAC name is benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID56926566
Molecular FormulaC18H21FN2O7P+
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Namebenzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OCc3ccccc3)[C@@H](O)[C@@H]2F)c1
InChIInChI=1S/C18H20FN2O7P/c19-15-16(22)14(28-18(15)21-8-4-7-13(9-21)17(20)23)11-27-29(24,25)26-10-12-5-2-1-3-6-12/h1-9,14-16,18,22H,10-11H2,(H2-,20,23,24,25)/p+1/t14-,15+,16-,18-/m1/s1
InChIKeyMKUMHCITSSWXDJ-KYHPRHEASA-O
XLogP1.00
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 51.00
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

1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 167994931
[(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
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 130187489
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
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)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate
CID 134350198
[(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
benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 147783238

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 56926566) is benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OCc3ccccc3)[C@@H](O)[C@@H]2F)c1.
What is the InChIKey of benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is MKUMHCITSSWXDJ-KYHPRHEASA-O. The full InChI is InChI=1S/C18H20FN2O7P/c19-15-16(22)14(28-18(15)21-8-4-7-13(9-21)17(20)23)11-27-29(24,25)26-10-12-5-2-1-3-6-12/h1-9,14-16,18,22H,10-11H2,(H2-,20,23,24,25)/p+1/t14-,15+,16-,18-/m1/s1.
What are the key properties of benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 427.35 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 56926566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).