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

C13H15F4N2O7P — CID 171568374

IUPAC1-[(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
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)OC(n3cc(F)c(=O)[nH]c3=O)C(F)[C@@H]2O1
InChIInChI=1S/C13H15F4N2O7P/c1-5(2)25-27(22)23-4-13(11(16)17)8(26-27)7(15)10(24-13)19-3-6(14)9(20)18-12(19)21/h3,5,7-8,10-11H,4H2,1-2H3,(H,18,20,21)/t7?,8-,10?,13+,27?/m0/s1
InChIKeyNKEXOQANPJOABD-IDESDCPMSA-N
MW418.24 g/mol
LogP1.50
Rot. Bonds4

About 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

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 (PubChem CID 171568374) has the molecular formula C13H15F4N2O7P and a molecular weight of 418.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171568374
Molecular FormulaC13H15F4N2O7P
Molecular Weight418.24 g/mol
Exact Mass418.06
IUPAC Name1-[(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
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)OC(n3cc(F)c(=O)[nH]c3=O)C(F)[C@@H]2O1
InChIInChI=1S/C13H15F4N2O7P/c1-5(2)25-27(22)23-4-13(11(16)17)8(26-27)7(15)10(24-13)19-3-6(14)9(20)18-12(19)21/h3,5,7-8,10-11H,4H2,1-2H3,(H,18,20,21)/t7?,8-,10?,13+,27?/m0/s1
InChIKeyNKEXOQANPJOABD-IDESDCPMSA-N
XLogP1.50
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
CID 118302522
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,6R,7S,7aS)-4a-(difluoromethyl)-7-hydroxy-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 118299921
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174114381
9-[(4aR,6R)-4a-(difluoromethyl)-2-oxo-2-propan-2-yloxyspiro[6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-7,1'-cyclopropane]-6-yl]-2-amino-1H-purin-6-one
CID 152818833
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-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 118125971
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione
CID 160604244
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(difluoromethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118302093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP1(=O)OC[C@@]2(C(F)F)OC(n3cc(F)c(=O)[nH]c3=O)C(F)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is NKEXOQANPJOABD-IDESDCPMSA-N. The full InChI is InChI=1S/C13H15F4N2O7P/c1-5(2)25-27(22)23-4-13(11(16)17)8(26-27)7(15)10(24-13)19-3-6(14)9(20)18-12(19)21/h3,5,7-8,10-11H,4H2,1-2H3,(H,18,20,21)/t7?,8-,10?,13+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171568374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).