[(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C21H31FN2O7 — CID 170523832

IUPAC[(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESC=C[C@]1(COCCCC)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OCCCC
InChIInChI=1S/C21H31FN2O7/c1-5-8-10-28-13-21(7-3)17(29-11-9-6-2)16(30-14(4)25)19(31-21)24-12-15(22)18(26)23-20(24)27/h7,12,16-17,19H,3,5-6,8-11,13H2,1-2,4H3,(H,23,26,27)/t16-,17+,19-,21-/m1/s1
InChIKeyWLWFXENATRDISJ-SHJAMOMRSA-N
MW442.48 g/mol
LogP2.06
Rot. Bonds12

About [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 170523832) has the molecular formula C21H31FN2O7 and a molecular weight of 442.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID170523832
Molecular FormulaC21H31FN2O7
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name[(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESC=C[C@]1(COCCCC)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OCCCC
InChIInChI=1S/C21H31FN2O7/c1-5-8-10-28-13-21(7-3)17(29-11-9-6-2)16(30-14(4)25)19(31-21)24-12-15(22)18(26)23-20(24)27/h7,12,16-17,19H,3,5-6,8-11,13H2,1-2,4H3,(H,23,26,27)/t16-,17+,19-,21-/m1/s1
InChIKeyWLWFXENATRDISJ-SHJAMOMRSA-N
XLogP2.06
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
[(4S,5R)-2-(acetyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 170391685
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
[(2R,3S,5R)-3-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 138526683
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
butyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 168664872
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118258687
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl prop-2-enoate
CID 14539818

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 170523832) is [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is C=C[C@]1(COCCCC)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is WLWFXENATRDISJ-SHJAMOMRSA-N. The full InChI is InChI=1S/C21H31FN2O7/c1-5-8-10-28-13-21(7-3)17(29-11-9-6-2)16(30-14(4)25)19(31-21)24-12-15(22)18(26)23-20(24)27/h7,12,16-17,19H,3,5-6,8-11,13H2,1-2,4H3,(H,23,26,27)/t16-,17+,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 442.48 g/mol, XLogP of 2.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-butoxy-5-(butoxymethyl)-5-ethenyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 170523832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).