[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17F2N2O15P3 — CID 118016691

IUPAC[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(F)F)[C@H]1O
InChIInChI=1S/C11H17F2N2O15P3/c1-10(19)6(17)11(7(12)13,28-8(10)15-3-2-5(16)14-9(15)18)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,6-8,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t6-,8+,10+,11+/m0/s1
InChIKeyVYBJWOOSZAKLER-WBOFEENNSA-N
MW548.17 g/mol
LogP-1.48
Rot. Bonds9

About [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118016691) has the molecular formula C11H17F2N2O15P3 and a molecular weight of 548.17 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID118016691
Molecular FormulaC11H17F2N2O15P3
Molecular Weight548.17 g/mol
Exact Mass547.98
IUPAC Name[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(F)F)[C@H]1O
InChIInChI=1S/C11H17F2N2O15P3/c1-10(19)6(17)11(7(12)13,28-8(10)15-3-2-5(16)14-9(15)18)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,6-8,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t6-,8+,10+,11+/m0/s1
InChIKeyVYBJWOOSZAKLER-WBOFEENNSA-N
XLogP-1.48
TPSA264.37 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.17
LogP ≤ 5-1.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123143018
[[(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
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123760271
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[[(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
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 137453953
[[(2S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453580
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294308
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(F)F)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VYBJWOOSZAKLER-WBOFEENNSA-N. The full InChI is InChI=1S/C11H17F2N2O15P3/c1-10(19)6(17)11(7(12)13,28-8(10)15-3-2-5(16)14-9(15)18)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,6-8,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t6-,8+,10+,11+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 548.17 g/mol, XLogP of -1.48, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118016691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).