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

C15H22FN2O7P — CID 139330975

IUPAC1-[(4aR,6R,7aS)-2-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESCCCCCCOP1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1
InChIInChI=1S/C15H22FN2O7P/c1-2-3-4-5-6-22-26(21)23-9-12-11(25-26)7-13(24-12)18-8-10(16)14(19)17-15(18)20/h8,11-13H,2-7,9H2,1H3,(H,17,19,20)/t11-,12+,13+,26?/m0/s1
InChIKeyISLWHNNMOJQUJR-HNOINHCRSA-N
MW392.32 g/mol
LogP2.08
Rot. Bonds7

About 1-[(4aR,6R,7aS)-2-hexoxy-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-hexoxy-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 139330975) has the molecular formula C15H22FN2O7P and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-hexoxy-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-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID139330975
Molecular FormulaC15H22FN2O7P
Molecular Weight392.32 g/mol
Exact Mass392.11
IUPAC Name1-[(4aR,6R,7aS)-2-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESCCCCCCOP1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1
InChIInChI=1S/C15H22FN2O7P/c1-2-3-4-5-6-22-26(21)23-9-12-11(25-26)7-13(24-12)18-8-10(16)14(19)17-15(18)20/h8,11-13H,2-7,9H2,1H3,(H,17,19,20)/t11-,12+,13+,26?/m0/s1
InChIKeyISLWHNNMOJQUJR-HNOINHCRSA-N
XLogP2.08
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2-hexoxy-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-[(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
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
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
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
5-fluoro-1-(4-hydroxy-5-pentanoyloxolan-2-yl)pyrimidine-2,4-dione
CID 91248625
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
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-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
CID 158920573
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
tert-butyl 2-[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carboxylate
CID 90663365

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-hexoxy-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-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (CID 139330975) is 1-[(4aR,6R,7aS)-2-hexoxy-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-hexoxy-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-hexoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is CCCCCCOP1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-hexoxy-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 ISLWHNNMOJQUJR-HNOINHCRSA-N. The full InChI is InChI=1S/C15H22FN2O7P/c1-2-3-4-5-6-22-26(21)23-9-12-11(25-26)7-13(24-12)18-8-10(16)14(19)17-15(18)20/h8,11-13H,2-7,9H2,1H3,(H,17,19,20)/t11-,12+,13+,26?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-hexoxy-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-hexoxy-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 392.32 g/mol, XLogP of 2.08, 7 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-hexoxy-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 139330975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).