[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate

C20H27FN2O10 — CID 177260987

IUPAC[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate
SMILESCCOC(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C3CCCCC3)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C20H27FN2O10/c1-2-30-19(29)32-11-23-13(24)8-9-22(18(23)28)16-14(25)15(26)20(21,33-16)10-31-17(27)12-6-4-3-5-7-12/h8-9,12,14-16,25-26H,2-7,10-11H2,1H3/t14-,15+,16-,20-/m1/s1
InChIKeyOIZZHXCXNATATI-UIVXKWKOSA-N
MW474.44 g/mol
LogP0.18
Rot. Bonds7

About [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate

[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate (PubChem CID 177260987) has the molecular formula C20H27FN2O10 and a molecular weight of 474.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate
PubChem CID177260987
Molecular FormulaC20H27FN2O10
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate
SMILESCCOC(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C3CCCCC3)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C20H27FN2O10/c1-2-30-19(29)32-11-23-13(24)8-9-22(18(23)28)16-14(25)15(26)20(21,33-16)10-31-17(27)12-6-4-3-5-7-12/h8-9,12,14-16,25-26H,2-7,10-11H2,1H3/t14-,15+,16-,20-/m1/s1
InChIKeyOIZZHXCXNATATI-UIVXKWKOSA-N
XLogP0.18
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate with MolForge

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Related Compounds

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177261190
[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
CID 177260959
[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177260976
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate
CID 177261225
[3-[(2R,3R,4S,5S)-5-(2-ethylbutanoyloxymethyl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261108
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate
CID 177261087
[(2S,3S,4R,5R)-5-[3-[[2-(diethylamino)acetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 177261202
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate
CID 172580493
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 172580702
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804240
[3-[(2R,3R,4S,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 175678008

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate (CID 177260987) is [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate is CCOC(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C3CCCCC3)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate?
The InChIKey is OIZZHXCXNATATI-UIVXKWKOSA-N. The full InChI is InChI=1S/C20H27FN2O10/c1-2-30-19(29)32-11-23-13(24)8-9-22(18(23)28)16-14(25)15(26)20(21,33-16)10-31-17(27)12-6-4-3-5-7-12/h8-9,12,14-16,25-26H,2-7,10-11H2,1H3/t14-,15+,16-,20-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate?
[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate has a molecular weight of 474.44 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 177260987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).