[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19ClFN2O14P3 — CID 129014047

IUPAC[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(C)F)[C@@H](O)[C@@H](Cl)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H19ClFN2O14P3/c1-6(13)11(26-2,8(17)9(12)15-4-3-7(16)14-10(15)18)5-27-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6,8-9,17H,5H2,1-2H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t6?,8-,9-,11-/m0/s1
InChIKeyAXOBBXXZLUFPCU-IVCAWBQRSA-N
MW550.65 g/mol
LogP-0.28
Rot. Bonds12

About [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129014047) has the molecular formula C11H19ClFN2O14P3 and a molecular weight of 550.65 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID129014047
Molecular FormulaC11H19ClFN2O14P3
Molecular Weight550.65 g/mol
Exact Mass549.97
IUPAC Name[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(C)F)[C@@H](O)[C@@H](Cl)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H19ClFN2O14P3/c1-6(13)11(26-2,8(17)9(12)15-4-3-7(16)14-10(15)18)5-27-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6,8-9,17H,5H2,1-2H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t6?,8-,9-,11-/m0/s1
InChIKeyAXOBBXXZLUFPCU-IVCAWBQRSA-N
XLogP-0.28
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129013888
[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138690193
[[(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
1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
CID 118612367
1-[(2R,3R)-3-fluoro-4,6-dihydroxy-5-methoxy-3-methylhexan-2-yl]pyrimidine-2,4-dione
CID 126692786
[[(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
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134603319
[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366243
[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)
CID 153435793
[[(2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174067587
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4-dione
CID 6991759

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129014047) is [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(C(C)F)[C@@H](O)[C@@H](Cl)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is AXOBBXXZLUFPCU-IVCAWBQRSA-N. The full InChI is InChI=1S/C11H19ClFN2O14P3/c1-6(13)11(26-2,8(17)9(12)15-4-3-7(16)14-10(15)18)5-27-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6,8-9,17H,5H2,1-2H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t6?,8-,9-,11-/m0/s1.
What are the key properties of [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 550.65 g/mol, XLogP of -0.28, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129014047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).