5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C10H10F4N2O4S — CID 123994042

IUPAC5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2OC(CO)C(O)C2C(F)(F)F)cc1F
InChIInChI=1S/C10H10F4N2O4S/c11-3-1-16(9(21)15-7(3)19)8-5(10(12,13)14)6(18)4(2-17)20-8/h1,4-6,8,17-18H,2H2,(H,15,19,21)
InChIKeyPYJHGZONYGHCDM-UHFFFAOYSA-N
MW330.26 g/mol
LogP0.47
Rot. Bonds2

About 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 123994042) has the molecular formula C10H10F4N2O4S and a molecular weight of 330.26 g/mol. Its IUPAC name is 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID123994042
Molecular FormulaC10H10F4N2O4S
Molecular Weight330.26 g/mol
Exact Mass330.03
IUPAC Name5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2OC(CO)C(O)C2C(F)(F)F)cc1F
InChIInChI=1S/C10H10F4N2O4S/c11-3-1-16(9(21)15-7(3)19)8-5(10(12,13)14)6(18)4(2-17)20-8/h1,4-6,8,17-18H,2H2,(H,15,19,21)
InChIKeyPYJHGZONYGHCDM-UHFFFAOYSA-N
XLogP0.47
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122450020
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126639355
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 154475350
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 123353741
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 90445101
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
CID 171528701
CID 171528701
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
CID 87194780

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 123994042) is 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2OC(CO)C(O)C2C(F)(F)F)cc1F.
What is the InChIKey of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PYJHGZONYGHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O4S/c11-3-1-16(9(21)15-7(3)19)8-5(10(12,13)14)6(18)4(2-17)20-8/h1,4-6,8,17-18H,2H2,(H,15,19,21).
What are the key properties of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 330.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 123994042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).