1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one

C10H11F3N2O5 — CID 18650317

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one
SMILESO=c1c[n+]([O-])c(C(F)(F)F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C10H11F3N2O5/c11-10(12,13)7-2-14(8(18)3-15(7)19)9-1-5(17)6(4-16)20-9/h2-3,5-6,9,16-17H,1,4H2/t5-,6+,9+/m0/s1
InChIKeyWESRNSZZBRPLIJ-CCGCGBOQSA-N
MW296.20 g/mol
LogP-0.86
Rot. Bonds2

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one (PubChem CID 18650317) has the molecular formula C10H11F3N2O5 and a molecular weight of 296.20 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one
PubChem CID18650317
Molecular FormulaC10H11F3N2O5
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one
SMILESO=c1c[n+]([O-])c(C(F)(F)F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C10H11F3N2O5/c11-10(12,13)7-2-14(8(18)3-15(7)19)9-1-5(17)6(4-16)20-9/h2-3,5-6,9,16-17H,1,4H2/t5-,6+,9+/m0/s1
InChIKeyWESRNSZZBRPLIJ-CCGCGBOQSA-N
XLogP-0.86
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
CID 18650320
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione
CID 159459992
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione
CID 575916
fluoro-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]mercury
CID 14056400
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one (CID 18650317) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one is O=c1c[n+]([O-])c(C(F)(F)F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one?
The InChIKey is WESRNSZZBRPLIJ-CCGCGBOQSA-N. The full InChI is InChI=1S/C10H11F3N2O5/c11-10(12,13)7-2-14(8(18)3-15(7)19)9-1-5(17)6(4-16)20-9/h2-3,5-6,9,16-17H,1,4H2/t5-,6+,9+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one has a molecular weight of 296.20 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one is sourced from PubChem (CID 18650317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).