[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C10H14F3N2O14P3S — CID 118152292

IUPAC[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C10H14F3N2O14P3S/c11-10(12,13)3-1-15(9(19)14-7(3)18)8-6(17)5(16)4(27-8)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h1,4-6,8,16-17H,2H2,(H,23,24)(H,25,33)(H,14,18,19)(H2,20,21,22)/t4-,5?,6+,8-,32?/m1/s1
InChIKeyKXSKPLDFGYCYDF-NXDAJZNTSA-N
MW568.21 g/mol
LogP-1.37
Rot. Bonds8

About [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 118152292) has the molecular formula C10H14F3N2O14P3S and a molecular weight of 568.21 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID118152292
Molecular FormulaC10H14F3N2O14P3S
Molecular Weight568.21 g/mol
Exact Mass567.93
IUPAC Name[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C10H14F3N2O14P3S/c11-10(12,13)3-1-15(9(19)14-7(3)18)8-6(17)5(16)4(27-8)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h1,4-6,8,16-17H,2H2,(H,23,24)(H,25,33)(H,14,18,19)(H2,20,21,22)/t4-,5?,6+,8-,32?/m1/s1
InChIKeyKXSKPLDFGYCYDF-NXDAJZNTSA-N
XLogP-1.37
TPSA247.30 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.21
LogP ≤ 5-1.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118152295
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90231073
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230849
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3081517

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 118152292) is [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)cc1C(F)(F)F.
What is the InChIKey of [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is KXSKPLDFGYCYDF-NXDAJZNTSA-N. The full InChI is InChI=1S/C10H14F3N2O14P3S/c11-10(12,13)3-1-15(9(19)14-7(3)18)8-6(17)5(16)4(27-8)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h1,4-6,8,16-17H,2H2,(H,23,24)(H,25,33)(H,14,18,19)(H2,20,21,22)/t4-,5?,6+,8-,32?/m1/s1.
What are the key properties of [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 568.21 g/mol, XLogP of -1.37, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 118152292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).