[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate

C16H15F4N2O7P — CID 142624414

IUPAC[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2CC[C@@H](COP(=O)(O)OCc3cc(F)c(F)cc3F)O2)cc1F
InChIInChI=1S/C16H15F4N2O7P/c17-10-4-12(19)11(18)3-8(10)6-27-30(25,26)28-7-9-1-2-14(29-9)22-5-13(20)15(23)21-16(22)24/h3-5,9,14H,1-2,6-7H2,(H,25,26)(H,21,23,24)/t9-,14+/m0/s1
InChIKeyCURSFCPGOLKNNJ-LKFCYVNXSA-N
MW454.27 g/mol
LogP2.10
Rot. Bonds7

About [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate

[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate (PubChem CID 142624414) has the molecular formula C16H15F4N2O7P and a molecular weight of 454.27 g/mol. Its IUPAC name is [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
PubChem CID142624414
Molecular FormulaC16H15F4N2O7P
Molecular Weight454.27 g/mol
Exact Mass454.06
IUPAC Name[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2CC[C@@H](COP(=O)(O)OCc3cc(F)c(F)cc3F)O2)cc1F
InChIInChI=1S/C16H15F4N2O7P/c17-10-4-12(19)11(18)3-8(10)6-27-30(25,26)28-7-9-1-2-14(29-9)22-5-13(20)15(23)21-16(22)24/h3-5,9,14H,1-2,6-7H2,(H,25,26)(H,21,23,24)/t9-,14+/m0/s1
InChIKeyCURSFCPGOLKNNJ-LKFCYVNXSA-N
XLogP2.10
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 142624421
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-fluorophenyl)methyl hydrogen phosphate;molecular hydrogen
CID 142624427
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 174318070
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 174316819
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propyl hydrogen phosphite
CID 139341090
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium;methanol
CID 171528817

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate (CID 142624414) is [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate is O=c1[nH]c(=O)n([C@H]2CC[C@@H](COP(=O)(O)OCc3cc(F)c(F)cc3F)O2)cc1F.
What is the InChIKey of [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate?
The InChIKey is CURSFCPGOLKNNJ-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H15F4N2O7P/c17-10-4-12(19)11(18)3-8(10)6-27-30(25,26)28-7-9-1-2-14(29-9)22-5-13(20)15(23)21-16(22)24/h3-5,9,14H,1-2,6-7H2,(H,25,26)(H,21,23,24)/t9-,14+/m0/s1.
What are the key properties of [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate?
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate has a molecular weight of 454.27 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate is sourced from PubChem (CID 142624414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).