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

C10H15F3N3O13P3S — CID 118152295

IUPAC[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESNc1nc(=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/C10H15F3N3O13P3S/c11-10(12,13)3-1-16(9(19)15-7(3)14)8-6(18)5(17)4(27-8)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h1,4-6,8,17-18H,2H2,(H,23,24)(H,25,33)(H2,14,15,19)(H2,20,21,22)/t4-,5?,6+,8-,32?/m1/s1
InChIKeyOVLLITUVAIAKBS-NXDAJZNTSA-N
MW567.22 g/mol
LogP-1.08
Rot. Bonds8

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

[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 118152295) has the molecular formula C10H15F3N3O13P3S and a molecular weight of 567.22 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID118152295
Molecular FormulaC10H15F3N3O13P3S
Molecular Weight567.22 g/mol
Exact Mass566.95
IUPAC Name[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESNc1nc(=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/C10H15F3N3O13P3S/c11-10(12,13)3-1-16(9(19)15-7(3)14)8-6(18)5(17)4(27-8)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h1,4-6,8,17-18H,2H2,(H,23,24)(H,25,33)(H2,14,15,19)(H2,20,21,22)/t4-,5?,6+,8-,32?/m1/s1
InChIKeyOVLLITUVAIAKBS-NXDAJZNTSA-N
XLogP-1.08
TPSA253.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.22
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 129128492
[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118152292
[[(2R,3S,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10218447
[[(2R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87535753
[[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89396771
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 89396858
[[(2S,3R,4S,5S)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46833783
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 135618677
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
[[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144786784

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R,4S,5R)-5-[4-amino-2-oxo-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-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is Nc1nc(=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-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is OVLLITUVAIAKBS-NXDAJZNTSA-N. The full InChI is InChI=1S/C10H15F3N3O13P3S/c11-10(12,13)3-1-16(9(19)15-7(3)14)8-6(18)5(17)4(27-8)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h1,4-6,8,17-18H,2H2,(H,23,24)(H,25,33)(H2,14,15,19)(H2,20,21,22)/t4-,5?,6+,8-,32?/m1/s1.
What are the key properties of [[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
[[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 567.22 g/mol, XLogP of -1.08, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-5-[4-amino-2-oxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 118152295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).