5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione

C9H11FN2O3S — CID 102087265

IUPAC5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CSC[C@@H]2CO)cc1F
InChIInChI=1S/C9H11FN2O3S/c10-6-1-12(9(15)11-8(6)14)7-4-16-3-5(7)2-13/h1,5,7,13H,2-4H2,(H,11,14,15)/t5-,7+/m0/s1
InChIKeyWTSDYCWAUOMJDC-CAHLUQPWSA-N
MW246.26 g/mol
LogP-0.43
Rot. Bonds2

About 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione

5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione (PubChem CID 102087265) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione
PubChem CID102087265
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Name5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CSC[C@@H]2CO)cc1F
InChIInChI=1S/C9H11FN2O3S/c10-6-1-12(9(15)11-8(6)14)7-4-16-3-5(7)2-13/h1,5,7,13H,2-4H2,(H,11,14,15)/t5-,7+/m0/s1
InChIKeyWTSDYCWAUOMJDC-CAHLUQPWSA-N
XLogP-0.43
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 71527739
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67910696
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 163529144
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
CID 18950462
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione
CID 101097973
1-[(2R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171391596

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione (CID 102087265) is 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2CSC[C@@H]2CO)cc1F.
What is the InChIKey of 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione?
The InChIKey is WTSDYCWAUOMJDC-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c10-6-1-12(9(15)11-8(6)14)7-4-16-3-5(7)2-13/h1,5,7,13H,2-4H2,(H,11,14,15)/t5-,7+/m0/s1.
What are the key properties of 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione has a molecular weight of 246.26 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102087265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).