[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium

C11H16FN3O3P+ — CID 162010540

IUPAC[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
SMILESCC[C@H]1C[C@@H](Nc2ccncn2)[C@@H](F)[C@@H]1O[P+](=O)O
InChIInChI=1S/C11H15FN3O3P/c1-2-7-5-8(10(12)11(7)18-19(16)17)15-9-3-4-13-6-14-9/h3-4,6-8,10-11H,2,5H2,1H3,(H-,13,14,15,16,17)/p+1/t7-,8+,10+,11+/m0/s1
InChIKeyXXUDZAGEODMKBZ-SCVMZPAESA-O
MW288.24 g/mol
LogP2.06
Rot. Bonds5

About [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium

[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium (PubChem CID 162010540) has the molecular formula C11H16FN3O3P+ and a molecular weight of 288.24 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
PubChem CID162010540
Molecular FormulaC11H16FN3O3P+
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
SMILESCC[C@H]1C[C@@H](Nc2ccncn2)[C@@H](F)[C@@H]1O[P+](=O)O
InChIInChI=1S/C11H15FN3O3P/c1-2-7-5-8(10(12)11(7)18-19(16)17)15-9-3-4-13-6-14-9/h3-4,6-8,10-11H,2,5H2,1H3,(H-,13,14,15,16,17)/p+1/t7-,8+,10+,11+/m0/s1
InChIKeyXXUDZAGEODMKBZ-SCVMZPAESA-O
XLogP2.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium (CID 162010540) is [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium is CC[C@H]1C[C@@H](Nc2ccncn2)[C@@H](F)[C@@H]1O[P+](=O)O.
What is the InChIKey of [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?
The InChIKey is XXUDZAGEODMKBZ-SCVMZPAESA-O. The full InChI is InChI=1S/C11H15FN3O3P/c1-2-7-5-8(10(12)11(7)18-19(16)17)15-9-3-4-13-6-14-9/h3-4,6-8,10-11H,2,5H2,1H3,(H-,13,14,15,16,17)/p+1/t7-,8+,10+,11+/m0/s1.
What are the key properties of [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium?
[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium has a molecular weight of 288.24 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162010540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).