1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone

C21H23F2NO8P+ — CID 130187470

IUPAC1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone
SMILESCC(=O)c1ccc[n+]([C@@H]2O[C@H](COP3(=O)OCC[C@@H](c4cc(F)cc(F)c4)O3)C(O)[C@@H]2O)c1
InChIInChI=1S/C21H23F2NO8P/c1-12(25)13-3-2-5-24(10-13)21-20(27)19(26)18(31-21)11-30-33(28)29-6-4-17(32-33)14-7-15(22)9-16(23)8-14/h2-3,5,7-10,17-21,26-27H,4,6,11H2,1H3/q+1/t17-,18+,19?,20-,21+,33?/m0/s1
InChIKeyODHCPZUUIYVBGR-SPQGRDNFSA-N
MW486.38 g/mol
LogP2.38
Rot. Bonds6

About 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone

1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone (PubChem CID 130187470) has the molecular formula C21H23F2NO8P+ and a molecular weight of 486.38 g/mol. Its IUPAC name is 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone
PubChem CID130187470
Molecular FormulaC21H23F2NO8P+
Molecular Weight486.38 g/mol
Exact Mass486.11
IUPAC Name1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone
SMILESCC(=O)c1ccc[n+]([C@@H]2O[C@H](COP3(=O)OCC[C@@H](c4cc(F)cc(F)c4)O3)C(O)[C@@H]2O)c1
InChIInChI=1S/C21H23F2NO8P/c1-12(25)13-3-2-5-24(10-13)21-20(27)19(26)18(31-21)11-30-33(28)29-6-4-17(32-33)14-7-15(22)9-16(23)8-14/h2-3,5,7-10,17-21,26-27H,4,6,11H2,1H3/q+1/t17-,18+,19?,20-,21+,33?/m0/s1
InChIKeyODHCPZUUIYVBGR-SPQGRDNFSA-N
XLogP2.38
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone?
The IUPAC name of 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone (CID 130187470) is 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone?
The canonical SMILES for 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone is CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP3(=O)OCC[C@@H](c4cc(F)cc(F)c4)O3)C(O)[C@@H]2O)c1.
What is the InChIKey of 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone?
The InChIKey is ODHCPZUUIYVBGR-SPQGRDNFSA-N. The full InChI is InChI=1S/C21H23F2NO8P/c1-12(25)13-3-2-5-24(10-13)21-20(27)19(26)18(31-21)11-30-33(28)29-6-4-17(32-33)14-7-15(22)9-16(23)8-14/h2-3,5,7-10,17-21,26-27H,4,6,11H2,1H3/q+1/t17-,18+,19?,20-,21+,33?/m0/s1.
What are the key properties of 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone?
1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone has a molecular weight of 486.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R,3S,5R)-5-[[(4S)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone is sourced from PubChem (CID 130187470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).