(2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

C9H8ClFN2O4 — CID 170218498

IUPAC(2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1C[C@H](Cl)[C@H](n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H8ClFN2O4/c10-5-1-4(3-14)17-8(5)13-2-6(11)7(15)12-9(13)16/h2-5,8H,1H2,(H,12,15,16)/t4-,5-,8+/m0/s1
InChIKeyHCOQKCJLRLHAEO-ZVQZEWSASA-N
MW262.62 g/mol
LogP-0.23
Rot. Bonds2

About (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

(2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 170218498) has the molecular formula C9H8ClFN2O4 and a molecular weight of 262.62 g/mol. Its IUPAC name is (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID170218498
Molecular FormulaC9H8ClFN2O4
Molecular Weight262.62 g/mol
Exact Mass262.02
IUPAC Name(2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1C[C@H](Cl)[C@H](n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H8ClFN2O4/c10-5-1-4(3-14)17-8(5)13-2-6(11)7(15)12-9(13)16/h2-5,8H,1H2,(H,12,15,16)/t4-,5-,8+/m0/s1
InChIKeyHCOQKCJLRLHAEO-ZVQZEWSASA-N
XLogP-0.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 169190520
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
5-fluoro-1-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]pyrimidine-2,4-dione
CID 26501923
1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472
1-[(2R,5R)-5-(dideuteriomethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 71684674
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
1-[(2R,3R,4S,5R)-5-deuterio-5-(dideuteriomethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 131708567
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 23261448
5-fluoro-1-(oxolan-2-yl)(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71434333
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (CID 170218498) is (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is O=C[C@@H]1C[C@H](Cl)[C@H](n2cc(F)c(=O)[nH]c2=O)O1.
What is the InChIKey of (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is HCOQKCJLRLHAEO-ZVQZEWSASA-N. The full InChI is InChI=1S/C9H8ClFN2O4/c10-5-1-4(3-14)17-8(5)13-2-6(11)7(15)12-9(13)16/h2-5,8H,1H2,(H,12,15,16)/t4-,5-,8+/m0/s1.
What are the key properties of (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
(2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 262.62 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 170218498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).