[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate

C12H14BrFN2O5 — CID 15614057

IUPAC[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@@H]1F
InChIInChI=1S/C12H14BrFN2O5/c1-6(17)20-5-9-8(14)2-10(21-9)16-4-7(3-13)11(18)15-12(16)19/h4,8-10H,2-3,5H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKeyOXZKKOMFQJSNPC-IVZWLZJFSA-N
MW365.16 g/mol
LogP0.62
Rot. Bonds4

About [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate

[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 15614057) has the molecular formula C12H14BrFN2O5 and a molecular weight of 365.16 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate
PubChem CID15614057
Molecular FormulaC12H14BrFN2O5
Molecular Weight365.16 g/mol
Exact Mass364.01
IUPAC Name[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@@H]1F
InChIInChI=1S/C12H14BrFN2O5/c1-6(17)20-5-9-8(14)2-10(21-9)16-4-7(3-13)11(18)15-12(16)19/h4,8-10H,2-3,5H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKeyOXZKKOMFQJSNPC-IVZWLZJFSA-N
XLogP0.62
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
5-(ethoxymethyl)-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67942314
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
CID 14828088
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-iminocarbamate
CID 70791160
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 15614057) is [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@@H]1F.
What is the InChIKey of [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate?
The InChIKey is OXZKKOMFQJSNPC-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H14BrFN2O5/c1-6(17)20-5-9-8(14)2-10(21-9)16-4-7(3-13)11(18)15-12(16)19/h4,8-10H,2-3,5H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate?
[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 365.16 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 15614057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).