[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C18H24ClFN2O7 — CID 169068314

IUPAC[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C18H24ClFN2O7/c1-9(2)15(24)27-8-18(7-19)12(28-16(25)10(3)4)5-13(29-18)22-6-11(20)14(23)21-17(22)26/h6,9-10,12-13H,5,7-8H2,1-4H3,(H,21,23,26)/t12-,13+,18+/m0/s1
InChIKeyPPHDWIVWRSNMKM-VEVIJQCQSA-N
MW434.85 g/mol
LogP1.34
Rot. Bonds7

About [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 169068314) has the molecular formula C18H24ClFN2O7 and a molecular weight of 434.85 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID169068314
Molecular FormulaC18H24ClFN2O7
Molecular Weight434.85 g/mol
Exact Mass434.13
IUPAC Name[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C18H24ClFN2O7/c1-9(2)15(24)27-8-18(7-19)12(28-16(25)10(3)4)5-13(29-18)22-6-11(20)14(23)21-17(22)26/h6,9-10,12-13H,5,7-8H2,1-4H3,(H,21,23,26)/t12-,13+,18+/m0/s1
InChIKeyPPHDWIVWRSNMKM-VEVIJQCQSA-N
XLogP1.34
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 138526683
[(2R,3S,5R)-2-(chloromethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 169068256
1-[(2R,4S,5S)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212957
[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 178041207
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170168965
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
1-[5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123183815
[(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
[(4S,5R)-2-(acetyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 170391685
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
CID 162744337

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 169068314) is [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is PPHDWIVWRSNMKM-VEVIJQCQSA-N. The full InChI is InChI=1S/C18H24ClFN2O7/c1-9(2)15(24)27-8-18(7-19)12(28-16(25)10(3)4)5-13(29-18)22-6-11(20)14(23)21-17(22)26/h6,9-10,12-13H,5,7-8H2,1-4H3,(H,21,23,26)/t12-,13+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 434.85 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 169068314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).