[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate

C12H18F2N3O6P — CID 171568336

IUPAC[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCC1CC(F)C(n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C12H18F2N3O6P/c1-6(2)23-24(19,20)21-5-7-3-8(13)11(22-7)17-4-9(14)10(15)16-12(17)18/h4,6-8,11H,3,5H2,1-2H3,(H,19,20)(H2,15,16,18)
InChIKeyPQPJGFWSLORXKR-UHFFFAOYSA-N
MW369.26 g/mol
LogP1.13
Rot. Bonds6

About [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 171568336) has the molecular formula C12H18F2N3O6P and a molecular weight of 369.26 g/mol. Its IUPAC name is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID171568336
Molecular FormulaC12H18F2N3O6P
Molecular Weight369.26 g/mol
Exact Mass369.09
IUPAC Name[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCC1CC(F)C(n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C12H18F2N3O6P/c1-6(2)23-24(19,20)21-5-7-3-8(13)11(22-7)17-4-9(14)10(15)16-12(17)18/h4,6-8,11H,3,5H2,1-2H3,(H,19,20)(H2,15,16,18)
InChIKeyPQPJGFWSLORXKR-UHFFFAOYSA-N
XLogP1.13
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568409
[5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-N-(2-oxo-2-propan-2-yloxyethyl)phosphonamidic acid
CID 171568317
2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
CID 171568321
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365175
[[(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
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane
CID 144900534
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176809478
[(2R,3S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 3010410

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 171568336) is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OCC1CC(F)C(n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is PQPJGFWSLORXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N3O6P/c1-6(2)23-24(19,20)21-5-7-3-8(13)11(22-7)17-4-9(14)10(15)16-12(17)18/h4,6-8,11H,3,5H2,1-2H3,(H,19,20)(H2,15,16,18).
What are the key properties of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 369.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 171568336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).