[(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H20F5N2O8P — CID 147227257

IUPAC[(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1N(CCc2ccc(F)cc2F)CC(C(F)(F)F)=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20F5N2O8P/c19-11-2-1-9(12(20)5-11)3-4-24-6-10(18(21,22)23)7-25(17(24)28)16-15(27)14(26)13(33-16)8-32-34(29,30)31/h1-2,5,7,13-16,26-27H,3-4,6,8H2,(H2,29,30,31)/t13-,14+,15+,16-/m1/s1
InChIKeyCIFKGZYEICQWSQ-FXUDXRNXSA-N
MW518.33 g/mol
LogP1.25
Rot. Bonds7

About [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 147227257) has the molecular formula C18H20F5N2O8P and a molecular weight of 518.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID147227257
Molecular FormulaC18H20F5N2O8P
Molecular Weight518.33 g/mol
Exact Mass518.09
IUPAC Name[(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1N(CCc2ccc(F)cc2F)CC(C(F)(F)F)=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20F5N2O8P/c19-11-2-1-9(12(20)5-11)3-4-24-6-10(18(21,22)23)7-25(17(24)28)16-15(27)14(26)13(33-16)8-32-34(29,30)31/h1-2,5,7,13-16,26-27H,3-4,6,8H2,(H2,29,30,31)/t13-,14+,15+,16-/m1/s1
InChIKeyCIFKGZYEICQWSQ-FXUDXRNXSA-N
XLogP1.25
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 147227257) is [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=C1N(CCc2ccc(F)cc2F)CC(C(F)(F)F)=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CIFKGZYEICQWSQ-FXUDXRNXSA-N. The full InChI is InChI=1S/C18H20F5N2O8P/c19-11-2-1-9(12(20)5-11)3-4-24-6-10(18(21,22)23)7-25(17(24)28)16-15(27)14(26)13(33-16)8-32-34(29,30)31/h1-2,5,7,13-16,26-27H,3-4,6,8H2,(H2,29,30,31)/t13-,14+,15+,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 518.33 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-[3-[2-(2,4-difluorophenyl)ethyl]-2-oxo-5-(trifluoromethyl)-4H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 147227257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).