[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

C24H24F3N2O10P — CID 118294184

IUPAC[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
SMILESCOc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3ccc(=O)[nH]c3=O)C(F)C2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24F3N2O10P/c1-34-14-3-7-16(8-4-14)38-40(33,39-17-9-5-15(35-2)6-10-17)36-13-24(22(26)27)20(31)19(25)21(37-24)29-12-11-18(30)28-23(29)32/h3-12,19-22,31H,13H2,1-2H3,(H,28,30,32)/t19?,20?,21-,24-/m0/s1
InChIKeyZIBCPQGINWPTKS-PXOOEFRDSA-N
MW588.43 g/mol
LogP3.07
Rot. Bonds11

About [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 118294184) has the molecular formula C24H24F3N2O10P and a molecular weight of 588.43 g/mol. Its IUPAC name is [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

Compound Name[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
PubChem CID118294184
Molecular FormulaC24H24F3N2O10P
Molecular Weight588.43 g/mol
Exact Mass588.11
IUPAC Name[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
SMILESCOc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3ccc(=O)[nH]c3=O)C(F)C2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24F3N2O10P/c1-34-14-3-7-16(8-4-14)38-40(33,39-17-9-5-15(35-2)6-10-17)36-13-24(22(26)27)20(31)19(25)21(37-24)29-12-11-18(30)28-23(29)32/h3-12,19-22,31H,13H2,1-2H3,(H,28,30,32)/t19?,20?,21-,24-/m0/s1
InChIKeyZIBCPQGINWPTKS-PXOOEFRDSA-N
XLogP3.07
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294308
[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 123297565
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 118294172
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 118294161
[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302433
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 137058007
[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302239
1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294310
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302527
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294176
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 118302506
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123660501

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?
The IUPAC name of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 118294184) is [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.
What is the SMILES notation for [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?
The canonical SMILES for [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3ccc(=O)[nH]c3=O)C(F)C2O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?
The InChIKey is ZIBCPQGINWPTKS-PXOOEFRDSA-N. The full InChI is InChI=1S/C24H24F3N2O10P/c1-34-14-3-7-16(8-4-14)38-40(33,39-17-9-5-15(35-2)6-10-17)36-13-24(22(26)27)20(31)19(25)21(37-24)29-12-11-18(30)28-23(29)32/h3-12,19-22,31H,13H2,1-2H3,(H,28,30,32)/t19?,20?,21-,24-/m0/s1.
What are the key properties of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 588.43 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 118294184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).