(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde

C10H10F2N2O4 — CID 118594364

IUPAC(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
SMILESC[C@@H]1[C@@H](C=O)O[C@@H](n2ccc(=O)[nH]c2=O)C1(F)F
InChIInChI=1S/C10H10F2N2O4/c1-5-6(4-15)18-8(10(5,11)12)14-3-2-7(16)13-9(14)17/h2-6,8H,1H3,(H,13,16,17)/t5-,6-,8-/m1/s1
InChIKeyXKZWQDOIISMYGY-ATRFCDNQSA-N
MW260.20 g/mol
LogP-0.10
Rot. Bonds2

About (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde

(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde (PubChem CID 118594364) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
PubChem CID118594364
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
SMILESC[C@@H]1[C@@H](C=O)O[C@@H](n2ccc(=O)[nH]c2=O)C1(F)F
InChIInChI=1S/C10H10F2N2O4/c1-5-6(4-15)18-8(10(5,11)12)14-3-2-7(16)13-9(14)17/h2-6,8H,1H3,(H,13,16,17)/t5-,6-,8-/m1/s1
InChIKeyXKZWQDOIISMYGY-ATRFCDNQSA-N
XLogP-0.10
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde
CID 121325167
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carboxylic acid
CID 121325170
1-[5-(diethoxyphosphorylmethoxy)-3,3-difluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;ethane
CID 142962197
(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
CID 121314821
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolane-2-carbaldehyde
CID 123909297
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde (CID 118594364) is (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde is C[C@@H]1[C@@H](C=O)O[C@@H](n2ccc(=O)[nH]c2=O)C1(F)F.
What is the InChIKey of (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde?
The InChIKey is XKZWQDOIISMYGY-ATRFCDNQSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-5-6(4-15)18-8(10(5,11)12)14-3-2-7(16)13-9(14)17/h2-6,8H,1H3,(H,13,16,17)/t5-,6-,8-/m1/s1.
What are the key properties of (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde?
(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde has a molecular weight of 260.20 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 118594364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).