[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

C11H15ClF2N2O10P2 — CID 123669357

IUPAC[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESCP(=O)(O)OP(=O)(O)OCC1(CCl)OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O
InChIInChI=1S/C11H15ClF2N2O10P2/c1-27(20,21)26-28(22,23)24-5-10(4-12)7(18)11(13,14)8(25-10)16-3-2-6(17)15-9(16)19/h2-3,7-8,18H,4-5H2,1H3,(H,20,21)(H,22,23)(H,15,17,19)
InChIKeyORENXGWJTMDKST-UHFFFAOYSA-N
MW470.64 g/mol
LogP-0.01
Rot. Bonds7

About [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid

[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (PubChem CID 123669357) has the molecular formula C11H15ClF2N2O10P2 and a molecular weight of 470.64 g/mol. Its IUPAC name is [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
PubChem CID123669357
Molecular FormulaC11H15ClF2N2O10P2
Molecular Weight470.64 g/mol
Exact Mass469.99
IUPAC Name[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESCP(=O)(O)OP(=O)(O)OCC1(CCl)OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O
InChIInChI=1S/C11H15ClF2N2O10P2/c1-27(20,21)26-28(22,23)24-5-10(4-12)7(18)11(13,14)8(25-10)16-3-2-6(17)15-9(16)19/h2-3,7-8,18H,4-5H2,1H3,(H,20,21)(H,22,23)(H,15,17,19)
InChIKeyORENXGWJTMDKST-UHFFFAOYSA-N
XLogP-0.01
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118595245
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123412473
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
[[(2R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019538
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123760271
[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129152216
[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118016691
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 126639477
[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118016702
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123880800
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354

Frequently Asked Questions

What is the IUPAC name of [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The IUPAC name of [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid (CID 123669357) is [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid.
What is the SMILES notation for [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The canonical SMILES for [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is CP(=O)(O)OP(=O)(O)OCC1(CCl)OC(n2ccc(=O)[nH]c2=O)C(F)(F)C1O.
What is the InChIKey of [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The InChIKey is ORENXGWJTMDKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF2N2O10P2/c1-27(20,21)26-28(22,23)24-5-10(4-12)7(18)11(13,14)8(25-10)16-3-2-6(17)15-9(16)19/h2-3,7-8,18H,4-5H2,1H3,(H,20,21)(H,22,23)(H,15,17,19).
What are the key properties of [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid has a molecular weight of 470.64 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 123669357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).