[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate

C15H15BrFN5O6 — CID 66795595

IUPAC[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(-n3cncn3)nc2=O)C(F)C1OC(C)=O
InChIInChI=1S/C15H15BrFN5O6/c1-7(23)26-4-10-12(27-8(2)24)11(17)14(28-10)21-3-9(16)13(20-15(21)25)22-6-18-5-19-22/h3,5-6,10-12,14H,4H2,1-2H3/t10-,11?,12?,14-/m1/s1
InChIKeyKWKPPBRFJIJEIU-MLCFOIATSA-N
MW460.22 g/mol
LogP0.32
Rot. Bonds5

About [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate

[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate (PubChem CID 66795595) has the molecular formula C15H15BrFN5O6 and a molecular weight of 460.22 g/mol. Its IUPAC name is [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate
PubChem CID66795595
Molecular FormulaC15H15BrFN5O6
Molecular Weight460.22 g/mol
Exact Mass459.02
IUPAC Name[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(-n3cncn3)nc2=O)C(F)C1OC(C)=O
InChIInChI=1S/C15H15BrFN5O6/c1-7(23)26-4-10-12(27-8(2)24)11(17)14(28-10)21-3-9(16)13(20-15(21)25)22-6-18-5-19-22/h3,5-6,10-12,14H,4H2,1-2H3/t10-,11?,12?,14-/m1/s1
InChIKeyKWKPPBRFJIJEIU-MLCFOIATSA-N
XLogP0.32
TPSA127.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.22
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate
CID 143241475
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 90231010
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442
[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 100911055
[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262378
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 53375611
[(2R,3S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 59600113
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxan-2-yl]methyl acetate
CID 102411723

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate (CID 66795595) is [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(-n3cncn3)nc2=O)C(F)C1OC(C)=O.
What is the InChIKey of [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
The InChIKey is KWKPPBRFJIJEIU-MLCFOIATSA-N. The full InChI is InChI=1S/C15H15BrFN5O6/c1-7(23)26-4-10-12(27-8(2)24)11(17)14(28-10)21-3-9(16)13(20-15(21)25)22-6-18-5-19-22/h3,5-6,10-12,14H,4H2,1-2H3/t10-,11?,12?,14-/m1/s1.
What are the key properties of [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate?
[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate has a molecular weight of 460.22 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 66795595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).