[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane

C28H52FN2O8P — CID 170630488

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane
SMILESCC.CCCCCCCCCCCCCCCCOC1C(OP(C)(=O)O)C(COF)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C26H46FN2O8P.C2H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24-23(37-38(2,32)33)21(20-35-27)36-25(24)29-18-17-22(30)28-26(29)31;1-2/h17-18,21,23-25H,3-16,19-20H2,1-2H3,(H,32,33)(H,28,30,31);1-2H3
InChIKeyVNBIGZNAWYKNFK-UHFFFAOYSA-N
MW594.70 g/mol
LogP6.43
Rot. Bonds21

About [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane

[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane (PubChem CID 170630488) has the molecular formula C28H52FN2O8P and a molecular weight of 594.70 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane
PubChem CID170630488
Molecular FormulaC28H52FN2O8P
Molecular Weight594.70 g/mol
Exact Mass594.34
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane
SMILESCC.CCCCCCCCCCCCCCCCOC1C(OP(C)(=O)O)C(COF)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C26H46FN2O8P.C2H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24-23(37-38(2,32)33)21(20-35-27)36-25(24)29-18-17-22(30)28-26(29)31;1-2/h17-18,21,23-25H,3-16,19-20H2,1-2H3,(H,32,33)(H,28,30,31);1-2H3
InChIKeyVNBIGZNAWYKNFK-UHFFFAOYSA-N
XLogP6.43
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 24808069
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178062098
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 134223463
2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate
CID 159090833
[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 21059422
methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
CID 170222580
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane (CID 170630488) is [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane is CC.CCCCCCCCCCCCCCCCOC1C(OP(C)(=O)O)C(COF)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane?
The InChIKey is VNBIGZNAWYKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46FN2O8P.C2H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24-23(37-38(2,32)33)21(20-35-27)36-25(24)29-18-17-22(30)28-26(29)31;1-2/h17-18,21,23-25H,3-16,19-20H2,1-2H3,(H,32,33)(H,28,30,31);1-2H3.
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane?
[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane has a molecular weight of 594.70 g/mol, XLogP of 6.43, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane is sourced from PubChem (CID 170630488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).