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

C15H22FN3O7 — CID 10547467

IUPAC[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
SMILESCCO[C@H]1C[C@H](n2cc(F)c(=O)n(COC(=O)[C@H](C)N)c2=O)O[C@@H]1CO
InChIInChI=1S/C15H22FN3O7/c1-3-24-10-4-12(26-11(10)6-20)18-5-9(16)13(21)19(15(18)23)7-25-14(22)8(2)17/h5,8,10-12,20H,3-4,6-7,17H2,1-2H3/t8-,10-,11+,12+/m0/s1
InChIKeyHIONZQWJHAUUMX-OHBODLIOSA-N
MW375.35 g/mol
LogP-1.32
Rot. Bonds7

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

[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate (PubChem CID 10547467) has the molecular formula C15H22FN3O7 and a molecular weight of 375.35 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
PubChem CID10547467
Molecular FormulaC15H22FN3O7
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
SMILESCCO[C@H]1C[C@H](n2cc(F)c(=O)n(COC(=O)[C@H](C)N)c2=O)O[C@@H]1CO
InChIInChI=1S/C15H22FN3O7/c1-3-24-10-4-12(26-11(10)6-20)18-5-9(16)13(21)19(15(18)23)7-25-14(22)8(2)17/h5,8,10-12,20H,3-4,6-7,17H2,1-2H3/t8-,10-,11+,12+/m0/s1
InChIKeyHIONZQWJHAUUMX-OHBODLIOSA-N
XLogP-1.32
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate with MolForge

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Related Compounds

3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
[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
[3-[(2R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl 2-aminoacetate
CID 10718680
[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
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
[3-[(2R,4S,5R)-5-[(4-chlorophenyl)methoxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 10720182
[(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
1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate
CID 67846483
[(2R,3S,5R)-3-[(5-chlorothiophen-2-yl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2R)-2-aminopropanoate;hydrochloride
CID 18643718
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate?
The IUPAC name of [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate (CID 10547467) is [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate.
What is the SMILES notation for [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate?
The canonical SMILES for [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate is CCO[C@H]1C[C@H](n2cc(F)c(=O)n(COC(=O)[C@H](C)N)c2=O)O[C@@H]1CO.
What is the InChIKey of [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate?
The InChIKey is HIONZQWJHAUUMX-OHBODLIOSA-N. The full InChI is InChI=1S/C15H22FN3O7/c1-3-24-10-4-12(26-11(10)6-20)18-5-9(16)13(21)19(15(18)23)7-25-14(22)8(2)17/h5,8,10-12,20H,3-4,6-7,17H2,1-2H3/t8-,10-,11+,12+/m0/s1.
What are the key properties of [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate?
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate has a molecular weight of 375.35 g/mol, XLogP of -1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 10547467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).