1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

C21H25FN3O5P — CID 157218473

IUPAC1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1O[P@]1O[C@H](c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C21H25FN3O5P/c1-2-15-19(17(22)20(28-15)24-12-10-16(26)23-21(24)27)30-31-25-11-6-9-14(25)18(29-31)13-7-4-3-5-8-13/h3-5,7-8,10,12,14-15,17-20H,2,6,9,11H2,1H3,(H,23,26,27)/t14-,15+,17?,18+,19-,20+,31-/m0/s1
InChIKeyASRSCJLFRVECIW-OYKLQFMZSA-N
MW449.42 g/mol
LogP3.03
Rot. Bonds5

About 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 157218473) has the molecular formula C21H25FN3O5P and a molecular weight of 449.42 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID157218473
Molecular FormulaC21H25FN3O5P
Molecular Weight449.42 g/mol
Exact Mass449.15
IUPAC Name1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1O[P@]1O[C@H](c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C21H25FN3O5P/c1-2-15-19(17(22)20(28-15)24-12-10-16(26)23-21(24)27)30-31-25-11-6-9-14(25)18(29-31)13-7-4-3-5-8-13/h3-5,7-8,10,12,14-15,17-20H,2,6,9,11H2,1H3,(H,23,26,27)/t14-,15+,17?,18+,19-,20+,31-/m0/s1
InChIKeyASRSCJLFRVECIW-OYKLQFMZSA-N
XLogP3.03
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3S,5R)-4-[[(3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-fluoro-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 174081252
1-[(2R,3R,4S,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 165061315
N-[1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;N-[9-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 157469488
1-[(2R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177248429
[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 158896459
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 164953263
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162160900
N-[1-[(2R,3S,5R)-4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3S,5R)-4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3S,5R)-4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;N-[1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;N-[9-[(2R,3S,5R)-4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3S,5R)-4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 162140484
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (CID 157218473) is 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1O[P@]1O[C@H](c2ccccc2)[C@@H]2CCCN21.
What is the InChIKey of 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ASRSCJLFRVECIW-OYKLQFMZSA-N. The full InChI is InChI=1S/C21H25FN3O5P/c1-2-15-19(17(22)20(28-15)24-12-10-16(26)23-21(24)27)30-31-25-11-6-9-14(25)18(29-31)13-7-4-3-5-8-13/h3-5,7-8,10,12,14-15,17-20H,2,6,9,11H2,1H3,(H,23,26,27)/t14-,15+,17?,18+,19-,20+,31-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 449.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 157218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).