[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H22FN2O15P3 — CID 138690193

IUPAC[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)C[C@@H](OC(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)CO)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H22FN2O15P3/c1-8(2)5-11(16-4-3-10(19)15-12(16)20)29-13(14,9(18)6-17)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,9,11,17-18H,1,5-7H2,2H3,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t9-,11+,13?/m0/s1
InChIKeyRAMZACKREFNBND-QQTYBIEJSA-N
MW558.24 g/mol
LogP-0.62
Rot. Bonds14

About [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138690193) has the molecular formula C13H22FN2O15P3 and a molecular weight of 558.24 g/mol. Its IUPAC name is [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID138690193
Molecular FormulaC13H22FN2O15P3
Molecular Weight558.24 g/mol
Exact Mass558.02
IUPAC Name[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)C[C@@H](OC(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)CO)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H22FN2O15P3/c1-8(2)5-11(16-4-3-10(19)15-12(16)20)29-13(14,9(18)6-17)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,9,11,17-18H,1,5-7H2,2H3,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t9-,11+,13?/m0/s1
InChIKeyRAMZACKREFNBND-QQTYBIEJSA-N
XLogP-0.62
TPSA264.37 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454043
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129014047
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129013888
propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate
CID 126553704
cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828720
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)
CID 153435793
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828897

Frequently Asked Questions

What is the IUPAC name of [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138690193) is [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C(C)C[C@@H](OC(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)CO)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RAMZACKREFNBND-QQTYBIEJSA-N. The full InChI is InChI=1S/C13H22FN2O15P3/c1-8(2)5-11(16-4-3-10(19)15-12(16)20)29-13(14,9(18)6-17)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,9,11,17-18H,1,5-7H2,2H3,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t9-,11+,13?/m0/s1.
What are the key properties of [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 558.24 g/mol, XLogP of -0.62, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138690193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).