1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

C13H16F3N2O6PS — CID 123981279

IUPAC1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESCC(C)OP1(=S)OCC2(C(F)F)OC(n3ccc(=O)[nH]c3=O)C(F)C2O1
InChIInChI=1S/C13H16F3N2O6PS/c1-6(2)23-25(26)21-5-13(11(15)16)9(24-25)8(14)10(22-13)18-4-3-7(19)17-12(18)20/h3-4,6,8-11H,5H2,1-2H3,(H,17,19,20)
InChIKeyHQCGDLLADNSOCC-UHFFFAOYSA-N
MW416.31 g/mol
LogP1.47
Rot. Bonds4

About 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (PubChem CID 123981279) has the molecular formula C13H16F3N2O6PS and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
PubChem CID123981279
Molecular FormulaC13H16F3N2O6PS
Molecular Weight416.31 g/mol
Exact Mass416.04
IUPAC Name1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESCC(C)OP1(=S)OCC2(C(F)F)OC(n3ccc(=O)[nH]c3=O)C(F)C2O1
InChIInChI=1S/C13H16F3N2O6PS/c1-6(2)23-25(26)21-5-13(11(15)16)9(24-25)8(14)10(22-13)18-4-3-7(19)17-12(18)20/h3-4,6,8-11H,5H2,1-2H3,(H,17,19,20)
InChIKeyHQCGDLLADNSOCC-UHFFFAOYSA-N
XLogP1.47
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 118299628
1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
CID 118303090
1-[(4aR,7aR)-4a-(difluoromethyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 171568374
1-[4a-(difluoromethyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-chloropyrimidin-2-one
CID 123874285
1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
CID 122537964
1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294310
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 118302506
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione
CID 160911629
(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 90208343
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57259416
1-(3-hydroxy-6-oxo-6-propan-2-yloxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl)pyrimidine-2,4-dione
CID 123292753

Frequently Asked Questions

What is the IUPAC name of 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (CID 123981279) is 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is CC(C)OP1(=S)OCC2(C(F)F)OC(n3ccc(=O)[nH]c3=O)C(F)C2O1.
What is the InChIKey of 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The InChIKey is HQCGDLLADNSOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N2O6PS/c1-6(2)23-25(26)21-5-13(11(15)16)9(24-25)8(14)10(22-13)18-4-3-7(19)17-12(18)20/h3-4,6,8-11H,5H2,1-2H3,(H,17,19,20).
What are the key properties of 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione has a molecular weight of 416.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123981279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).