[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15ClFN2O15P3 — CID 118595245

IUPAC[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)F)c(=O)[nH]1
InChIInChI=1S/C10H15ClFN2O15P3/c11-3-9(4-26-31(22,23)29-32(24,25)28-30(19,20)21)6(16)10(12,18)7(27-9)14-2-1-5(15)13-8(14)17/h1-2,6-7,16,18H,3-4H2,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t6-,7-,9-,10-/m1/s1
InChIKeyFDOYSZDHJDFZON-KHUVANEUSA-N
MW550.60 g/mol
LogP-1.59
Rot. Bonds9

About [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118595245) has the molecular formula C10H15ClFN2O15P3 and a molecular weight of 550.60 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID118595245
Molecular FormulaC10H15ClFN2O15P3
Molecular Weight550.60 g/mol
Exact Mass549.94
IUPAC Name[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)F)c(=O)[nH]1
InChIInChI=1S/C10H15ClFN2O15P3/c11-3-9(4-26-31(22,23)29-32(24,25)28-30(19,20)21)6(16)10(12,18)7(27-9)14-2-1-5(15)13-8(14)17/h1-2,6-7,16,18H,3-4H2,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t6-,7-,9-,10-/m1/s1
InChIKeyFDOYSZDHJDFZON-KHUVANEUSA-N
XLogP-1.59
TPSA264.37 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 5-1.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 123669357
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123412473
[[(2R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019538
[[(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
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123760271
[[(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)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354
[[(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
[[(1R,3R,4R,7S)-3-(2,4-dioxopyrimidin-1-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125303
[[(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
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)F)c(=O)[nH]1.
What is the InChIKey of [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is FDOYSZDHJDFZON-KHUVANEUSA-N. The full InChI is InChI=1S/C10H15ClFN2O15P3/c11-3-9(4-26-31(22,23)29-32(24,25)28-30(19,20)21)6(16)10(12,18)7(27-9)14-2-1-5(15)13-8(14)17/h1-2,6-7,16,18H,3-4H2,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t6-,7-,9-,10-/m1/s1.
What are the key properties of [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 550.60 g/mol, XLogP of -1.59, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118595245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).