1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C17H16F3N2O8PS — CID 118302494

IUPAC1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C17H16F3N2O8PS/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(29-14,15(19)20)7-28-31(32)27-6-8-3-1-2-4-10(8)30-31/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26)/t11-,12+,14-,17-,31?/m1/s1
InChIKeyQNJKKECLKPPUKR-RFCDWTAVSA-N
MW496.36 g/mol
LogP0.78
Rot. Bonds5

About 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 118302494) has the molecular formula C17H16F3N2O8PS and a molecular weight of 496.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID118302494
Molecular FormulaC17H16F3N2O8PS
Molecular Weight496.36 g/mol
Exact Mass496.03
IUPAC Name1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C17H16F3N2O8PS/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(29-14,15(19)20)7-28-31(32)27-6-8-3-1-2-4-10(8)30-31/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26)/t11-,12+,14-,17-,31?/m1/s1
InChIKeyQNJKKECLKPPUKR-RFCDWTAVSA-N
XLogP0.78
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 118302544
1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123328593
1-[(2R,3S,4R,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 118302327
4-amino-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 118299701
4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 118299609
2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136987295
5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804466
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 156803893
[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302433
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804240
1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione
CID 161272338
1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione;5-fluoro-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 161060616

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 118302494) is 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is QNJKKECLKPPUKR-RFCDWTAVSA-N. The full InChI is InChI=1S/C17H16F3N2O8PS/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(29-14,15(19)20)7-28-31(32)27-6-8-3-1-2-4-10(8)30-31/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26)/t11-,12+,14-,17-,31?/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 496.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 118302494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).