[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite

C16H15F4N2O6P — CID 139341147

IUPAC[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite
SMILESO=c1[nH]c(=O)n(C2CCC(COP(O)OCc3ccc(F)c(F)c3F)O2)cc1F
InChIInChI=1S/C16H15F4N2O6P/c17-10-3-1-8(13(19)14(10)20)6-26-29(25)27-7-9-2-4-12(28-9)22-5-11(18)15(23)21-16(22)24/h1,3,5,9,12,25H,2,4,6-7H2,(H,21,23,24)
InChIKeyWVWMMIIKHMFBMP-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.22
Rot. Bonds7

About [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite (PubChem CID 139341147) has the molecular formula C16H15F4N2O6P and a molecular weight of 438.27 g/mol. Its IUPAC name is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite.

Molecular Properties

Compound Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite
PubChem CID139341147
Molecular FormulaC16H15F4N2O6P
Molecular Weight438.27 g/mol
Exact Mass438.06
IUPAC Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite
SMILESO=c1[nH]c(=O)n(C2CCC(COP(O)OCc3ccc(F)c(F)c3F)O2)cc1F
InChIInChI=1S/C16H15F4N2O6P/c17-10-3-1-8(13(19)14(10)20)6-26-29(25)27-7-9-2-4-12(28-9)22-5-11(18)15(23)21-16(22)24/h1,3,5,9,12,25H,2,4,6-7H2,(H,21,23,24)
InChIKeyWVWMMIIKHMFBMP-UHFFFAOYSA-N
XLogP2.22
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite?
The IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite (CID 139341147) is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite.
What is the SMILES notation for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite?
The canonical SMILES for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite is O=c1[nH]c(=O)n(C2CCC(COP(O)OCc3ccc(F)c(F)c3F)O2)cc1F.
What is the InChIKey of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite?
The InChIKey is WVWMMIIKHMFBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N2O6P/c17-10-3-1-8(13(19)14(10)20)6-26-29(25)27-7-9-2-4-12(28-9)22-5-11(18)15(23)21-16(22)24/h1,3,5,9,12,25H,2,4,6-7H2,(H,21,23,24).
What are the key properties of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite?
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite has a molecular weight of 438.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,3,4-trifluorophenyl)methyl hydrogen phosphite is sourced from PubChem (CID 139341147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).