[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate

C41H71FN2O7 — CID 90685973

IUPAC[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H71FN2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(46)49-34-33-36(44-32-31-35(45)43-41(44)48)50-39(34)40(42)51-38(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36,39-40H,3-30,33H2,1-2H3,(H,43,45,48)/t34-,36+,39-,40?/m0/s1
InChIKeyUZPDFHFXYIIKPX-DMBMZGEFSA-N
MW723.02 g/mol
LogP10.54
Rot. Bonds32

About [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate

[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate (PubChem CID 90685973) has the molecular formula C41H71FN2O7 and a molecular weight of 723.02 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate
PubChem CID90685973
Molecular FormulaC41H71FN2O7
Molecular Weight723.02 g/mol
Exact Mass722.52
IUPAC Name[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H71FN2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(46)49-34-33-36(44-32-31-35(45)43-41(44)48)50-39(34)40(42)51-38(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36,39-40H,3-30,33H2,1-2H3,(H,43,45,48)/t34-,36+,39-,40?/m0/s1
InChIKeyUZPDFHFXYIIKPX-DMBMZGEFSA-N
XLogP10.54
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.02
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 24756311
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate
CID 10033980
1-[(2R,5S)-5-[chloro(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 67732012
1-[(2R,4S,5S)-5-[(S)-chloro(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 54367159

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate?
The IUPAC name of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate (CID 90685973) is [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate.
What is the SMILES notation for [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate?
The canonical SMILES for [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate?
The InChIKey is UZPDFHFXYIIKPX-DMBMZGEFSA-N. The full InChI is InChI=1S/C41H71FN2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(46)49-34-33-36(44-32-31-35(45)43-41(44)48)50-39(34)40(42)51-38(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36,39-40H,3-30,33H2,1-2H3,(H,43,45,48)/t34-,36+,39-,40?/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate?
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate has a molecular weight of 723.02 g/mol, XLogP of 10.54, 32 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate is sourced from PubChem (CID 90685973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).