[[(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

C12H15F2N2O14P3 — CID 118016702

IUPAC[[(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
SMILESC=C=C[C@]1(F)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H15F2N2O14P3/c1-2-4-11(13)8(18)12(14,28-9(11)16-5-3-7(17)15-10(16)19)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-5,8-9,18H,1,6H2,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22)/t8-,9?,11+,12+/m0/s1
InChIKeyOPSGAIWJCYGYCC-NKSVPSKWSA-N
MW542.17 g/mol
LogP-0.52
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 118016702) has the molecular formula C12H15F2N2O14P3 and a molecular weight of 542.17 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID118016702
Molecular FormulaC12H15F2N2O14P3
Molecular Weight542.17 g/mol
Exact Mass541.97
IUPAC Name[[(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
SMILESC=C=C[C@]1(F)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H15F2N2O14P3/c1-2-4-11(13)8(18)12(14,28-9(11)16-5-3-7(17)15-10(16)19)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-5,8-9,18H,1,6H2,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22)/t8-,9?,11+,12+/m0/s1
InChIKeyOPSGAIWJCYGYCC-NKSVPSKWSA-N
XLogP-0.52
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[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
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 161493403
[[(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
[[(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,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019538
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123961240
[[(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,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453813
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123412473
[[(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
[[(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
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C=C=C[C@]1(F)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [[(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?
The InChIKey is OPSGAIWJCYGYCC-NKSVPSKWSA-N. The full InChI is InChI=1S/C12H15F2N2O14P3/c1-2-4-11(13)8(18)12(14,28-9(11)16-5-3-7(17)15-10(16)19)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-5,8-9,18H,1,6H2,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22)/t8-,9?,11+,12+/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 542.17 g/mol, XLogP of -0.52, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 118016702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).