[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

C22H27ClFN3O7 — CID 10720182

IUPAC[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
SMILESCC(C)[C@H](N)C(=O)OCn1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](COCc3ccc(Cl)cc3)O2)c1=O
InChIInChI=1S/C22H27ClFN3O7/c1-12(2)19(25)21(30)33-11-27-20(29)15(24)8-26(22(27)31)18-7-16(28)17(34-18)10-32-9-13-3-5-14(23)6-4-13/h3-6,8,12,16-19,28H,7,9-11,25H2,1-2H3/t16-,17+,18+,19-/m0/s1
InChIKeyOOKUCKBRQHBSMQ-MANSERQUSA-N
MW499.92 g/mol
LogP1.15
Rot. Bonds9

About [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

[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 (PubChem CID 10720182) has the molecular formula C22H27ClFN3O7 and a molecular weight of 499.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10720182
Molecular FormulaC22H27ClFN3O7
Molecular Weight499.92 g/mol
Exact Mass499.15
IUPAC Name[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
SMILESCC(C)[C@H](N)C(=O)OCn1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](COCc3ccc(Cl)cc3)O2)c1=O
InChIInChI=1S/C22H27ClFN3O7/c1-12(2)19(25)21(30)33-11-27-20(29)15(24)8-26(22(27)31)18-7-16(28)17(34-18)10-32-9-13-3-5-14(23)6-4-13/h3-6,8,12,16-19,28H,7,9-11,25H2,1-2H3/t16-,17+,18+,19-/m0/s1
InChIKeyOOKUCKBRQHBSMQ-MANSERQUSA-N
XLogP1.15
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

[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
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409
[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
[(3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134695366
[3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;methane
CID 157374871
[1-[3-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(4-chlorophenyl)methoxy]oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-aminopropanoate
CID 67857290

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)[C@H](N)C(=O)OCn1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](COCc3ccc(Cl)cc3)O2)c1=O.
What is the InChIKey of [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?
The InChIKey is OOKUCKBRQHBSMQ-MANSERQUSA-N. The full InChI is InChI=1S/C22H27ClFN3O7/c1-12(2)19(25)21(30)33-11-27-20(29)15(24)8-26(22(27)31)18-7-16(28)17(34-18)10-32-9-13-3-5-14(23)6-4-13/h3-6,8,12,16-19,28H,7,9-11,25H2,1-2H3/t16-,17+,18+,19-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 499.92 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10720182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).