[(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C19H25FN2O8 — CID 139840723

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)n(CC(=O)C(C)(C)C)c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C19H25FN2O8/c1-10(23)28-9-14-13(29-11(2)24)6-16(30-14)21-7-12(20)17(26)22(18(21)27)8-15(25)19(3,4)5/h7,13-14,16H,6,8-9H2,1-5H3/t13-,14+,16+/m0/s1
InChIKeyHOBQHNJLXFZEEF-SQWLQELKSA-N
MW428.41 g/mol
LogP0.55
Rot. Bonds6

About [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 139840723) has the molecular formula C19H25FN2O8 and a molecular weight of 428.41 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID139840723
Molecular FormulaC19H25FN2O8
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)n(CC(=O)C(C)(C)C)c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C19H25FN2O8/c1-10(23)28-9-14-13(29-11(2)24)6-16(30-14)21-7-12(20)17(26)22(18(21)27)8-15(25)19(3,4)5/h7,13-14,16H,6,8-9H2,1-5H3/t13-,14+,16+/m0/s1
InChIKeyHOBQHNJLXFZEEF-SQWLQELKSA-N
XLogP0.55
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 139840723) is [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)n(CC(=O)C(C)(C)C)c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is HOBQHNJLXFZEEF-SQWLQELKSA-N. The full InChI is InChI=1S/C19H25FN2O8/c1-10(23)28-9-14-13(29-11(2)24)6-16(30-14)21-7-12(20)17(26)22(18(21)27)8-15(25)19(3,4)5/h7,13-14,16H,6,8-9H2,1-5H3/t13-,14+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 428.41 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[3-(3,3-dimethyl-2-oxobutyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 139840723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).