1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione

C16H15F2N2O7P — CID 139331287

IUPAC1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(OCc4cccc(F)c4)OC[C@H]3O2)cc1F
InChIInChI=1S/C16H15F2N2O7P/c17-10-3-1-2-9(4-10)7-24-28(23)25-8-13-12(27-28)5-14(26-13)20-6-11(18)15(21)19-16(20)22/h1-4,6,12-14H,5,7-8H2,(H,19,21,22)/t12-,13+,14+,28?/m0/s1
InChIKeyZXNDJDYCJDAWDF-VWIRTGDQSA-N
MW416.27 g/mol
LogP1.84
Rot. Bonds4

About 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione

1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 139331287) has the molecular formula C16H15F2N2O7P and a molecular weight of 416.27 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID139331287
Molecular FormulaC16H15F2N2O7P
Molecular Weight416.27 g/mol
Exact Mass416.06
IUPAC Name1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(OCc4cccc(F)c4)OC[C@H]3O2)cc1F
InChIInChI=1S/C16H15F2N2O7P/c17-10-3-1-2-9(4-10)7-24-28(23)25-8-13-12(27-28)5-14(26-13)20-6-11(18)15(21)19-16(20)22/h1-4,6,12-14H,5,7-8H2,(H,19,21,22)/t12-,13+,14+,28?/m0/s1
InChIKeyZXNDJDYCJDAWDF-VWIRTGDQSA-N
XLogP1.84
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 155410294
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
ethyl (2R)-4-[[(2S,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134534447
1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
CID 158961890
1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
CID 90663802
1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
CID 158636356
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
5-fluoro-1-[(2R,4S,5R)-5-(naphthalen-1-yloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70458524
3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione
CID 155429069
1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 166135534

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (CID 139331287) is 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(OCc4cccc(F)c4)OC[C@H]3O2)cc1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is ZXNDJDYCJDAWDF-VWIRTGDQSA-N. The full InChI is InChI=1S/C16H15F2N2O7P/c17-10-3-1-2-9(4-10)7-24-28(23)25-8-13-12(27-28)5-14(26-13)20-6-11(18)15(21)19-16(20)22/h1-4,6,12-14H,5,7-8H2,(H,19,21,22)/t12-,13+,14+,28?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 416.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 139331287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).