1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

C10H12F2N2O3S — CID 174066446

IUPAC1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cn([C@H]2C[C@H](F)[C@@](F)(CO)O2)c(=S)[nH]c1=O
InChIInChI=1S/C10H12F2N2O3S/c1-5-3-14(9(18)13-8(5)16)7-2-6(11)10(12,4-15)17-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,18)/t6-,7+,10+/m0/s1
InChIKeyCBIHARLOUVJELF-NYNCVSEMSA-N
MW278.28 g/mol
LogP1.13
Rot. Bonds2

About 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 174066446) has the molecular formula C10H12F2N2O3S and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID174066446
Molecular FormulaC10H12F2N2O3S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Name1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cn([C@H]2C[C@H](F)[C@@](F)(CO)O2)c(=S)[nH]c1=O
InChIInChI=1S/C10H12F2N2O3S/c1-5-3-14(9(18)13-8(5)16)7-2-6(11)10(12,4-15)17-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,18)/t6-,7+,10+/m0/s1
InChIKeyCBIHARLOUVJELF-NYNCVSEMSA-N
XLogP1.13
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 168886402
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 168886330
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 168886375
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174066454
tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 175896856
1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium
CID 58667787
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 57023339
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 161025528
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 10466814

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (CID 174066446) is 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is Cc1cn([C@H]2C[C@H](F)[C@@](F)(CO)O2)c(=S)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CBIHARLOUVJELF-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H12F2N2O3S/c1-5-3-14(9(18)13-8(5)16)7-2-6(11)10(12,4-15)17-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,18)/t6-,7+,10+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 278.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 174066446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).