[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate

C11H13F2N3O9P2 — CID 164881953

IUPAC[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC#C[C@]1(n2cc(F)c(N)nc2=O)CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C11H13F2N3O9P2/c1-2-11(16-5-7(12)8(14)15-9(16)17)4-3-10(13,24-11)6-23-27(21,22)25-26(18,19)20/h1,5H,3-4,6H2,(H,21,22)(H2,14,15,17)(H2,18,19,20)/t10-,11+/m0/s1
InChIKeyMZGGZKWLOXAPOI-WDEREUQCSA-N
MW431.18 g/mol
LogP-0.05
Rot. Bonds6

About [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 164881953) has the molecular formula C11H13F2N3O9P2 and a molecular weight of 431.18 g/mol. Its IUPAC name is [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID164881953
Molecular FormulaC11H13F2N3O9P2
Molecular Weight431.18 g/mol
Exact Mass431.01
IUPAC Name[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC#C[C@]1(n2cc(F)c(N)nc2=O)CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C11H13F2N3O9P2/c1-2-11(16-5-7(12)8(14)15-9(16)17)4-3-10(13,24-11)6-23-27(21,22)25-26(18,19)20/h1,5H,3-4,6H2,(H,21,22)(H2,14,15,17)(H2,18,19,20)/t10-,11+/m0/s1
InChIKeyMZGGZKWLOXAPOI-WDEREUQCSA-N
XLogP-0.05
TPSA183.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 164882131
[[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366203
[(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,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,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170220548
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176809450
[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449853
[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449826
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139542813
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130426107

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate (CID 164881953) is [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate is C#C[C@]1(n2cc(F)c(N)nc2=O)CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is MZGGZKWLOXAPOI-WDEREUQCSA-N. The full InChI is InChI=1S/C11H13F2N3O9P2/c1-2-11(16-5-7(12)8(14)15-9(16)17)4-3-10(13,24-11)6-23-27(21,22)25-26(18,19)20/h1,5H,3-4,6H2,(H,21,22)(H2,14,15,17)(H2,18,19,20)/t10-,11+/m0/s1.
What are the key properties of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 431.18 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 164881953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).