[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate

C16H23FN2O6 — CID 57226495

IUPAC[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cn([C@H]2CC(F)[C@@H](CO)O2)c(=O)n(COC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C16H23FN2O6/c1-9-6-18(12-5-10(17)11(7-20)25-12)15(23)19(13(9)21)8-24-14(22)16(2,3)4/h6,10-12,20H,5,7-8H2,1-4H3/t10?,11-,12-/m1/s1
InChIKeyZARCXUCWQISCJU-PQDIPPBSSA-N
MW358.37 g/mol
LogP0.48
Rot. Bonds4

About [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate

[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 57226495) has the molecular formula C16H23FN2O6 and a molecular weight of 358.37 g/mol. Its IUPAC name is [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID57226495
Molecular FormulaC16H23FN2O6
Molecular Weight358.37 g/mol
Exact Mass358.15
IUPAC Name[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cn([C@H]2CC(F)[C@@H](CO)O2)c(=O)n(COC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C16H23FN2O6/c1-9-6-18(12-5-10(17)11(7-20)25-12)15(23)19(13(9)21)8-24-14(22)16(2,3)4/h6,10-12,20H,5,7-8H2,1-4H3/t10?,11-,12-/m1/s1
InChIKeyZARCXUCWQISCJU-PQDIPPBSSA-N
XLogP0.48
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-5-methylpyrimidin-2-one
CID 5274089
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 121007446
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (CID 57226495) is [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is Cc1cn([C@H]2CC(F)[C@@H](CO)O2)c(=O)n(COC(=O)C(C)(C)C)c1=O.
What is the InChIKey of [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZARCXUCWQISCJU-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H23FN2O6/c1-9-6-18(12-5-10(17)11(7-20)25-12)15(23)19(13(9)21)8-24-14(22)16(2,3)4/h6,10-12,20H,5,7-8H2,1-4H3/t10?,11-,12-/m1/s1.
What are the key properties of [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 358.37 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).