[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate

C20H28FN3O9 — CID 139606388

IUPAC[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCOCO[C@H]1C[C@H](n2cc(F)c(=O)n(COC(=O)[C@@H]3CCCN3C(C)=O)c2=O)O[C@@H]1CO
InChIInChI=1S/C20H28FN3O9/c1-3-30-11-32-15-7-17(33-16(15)9-25)23-8-13(21)18(27)24(20(23)29)10-31-19(28)14-5-4-6-22(14)12(2)26/h8,14-17,25H,3-7,9-11H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyWYPZUJIXIIGEDY-MWDXBVQZSA-N
MW473.45 g/mol
LogP-0.68
Rot. Bonds9

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

[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 139606388) has the molecular formula C20H28FN3O9 and a molecular weight of 473.45 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID139606388
Molecular FormulaC20H28FN3O9
Molecular Weight473.45 g/mol
Exact Mass473.18
IUPAC Name[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCOCO[C@H]1C[C@H](n2cc(F)c(=O)n(COC(=O)[C@@H]3CCCN3C(C)=O)c2=O)O[C@@H]1CO
InChIInChI=1S/C20H28FN3O9/c1-3-30-11-32-15-7-17(33-16(15)9-25)23-8-13(21)18(27)24(20(23)29)10-31-19(28)14-5-4-6-22(14)12(2)26/h8,14-17,25H,3-7,9-11H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyWYPZUJIXIIGEDY-MWDXBVQZSA-N
XLogP-0.68
TPSA138.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(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
[3-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
CID 57226495
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
[3-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-methylpropanoate
CID 167574026
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
5-fluoro-3-(hydroxymethyl)-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
CID 24773982
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 139606388) is [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate is CCOCO[C@H]1C[C@H](n2cc(F)c(=O)n(COC(=O)[C@@H]3CCCN3C(C)=O)c2=O)O[C@@H]1CO.
What is the InChIKey of [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is WYPZUJIXIIGEDY-MWDXBVQZSA-N. The full InChI is InChI=1S/C20H28FN3O9/c1-3-30-11-32-15-7-17(33-16(15)9-25)23-8-13(21)18(27)24(20(23)29)10-31-19(28)14-5-4-6-22(14)12(2)26/h8,14-17,25H,3-7,9-11H2,1-2H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate?
[3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 473.45 g/mol, XLogP of -0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139606388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).