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

C9H11FN2O4S — CID 91560968

IUPAC3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1n([C@H]2C[C@H](O)[C@@H](CO)O2)ccc(=S)n1F
InChIInChI=1S/C9H11FN2O4S/c10-12-8(17)1-2-11(9(12)15)7-3-5(14)6(4-13)16-7/h1-2,5-7,13-14H,3-4H2/t5-,6+,7+/m0/s1
InChIKeyOXGGCYWVQUQOJW-RRKCRQDMSA-N
MW262.26 g/mol
LogP-0.25
Rot. Bonds2

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

3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 91560968) has the molecular formula C9H11FN2O4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID91560968
Molecular FormulaC9H11FN2O4S
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1n([C@H]2C[C@H](O)[C@@H](CO)O2)ccc(=S)n1F
InChIInChI=1S/C9H11FN2O4S/c10-12-8(17)1-2-11(9(12)15)7-3-5(14)6(4-13)16-7/h1-2,5-7,13-14H,3-4H2/t5-,6+,7+/m0/s1
InChIKeyOXGGCYWVQUQOJW-RRKCRQDMSA-N
XLogP-0.25
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
CID 22875283
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3,4-dihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one
CID 102088718
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
CID 58776098
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-phenacylpyrimidine-2,4-dione
CID 11187066
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid
CID 102391555
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
CID 174181276

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 91560968) is 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is O=c1n([C@H]2C[C@H](O)[C@@H](CO)O2)ccc(=S)n1F.
What is the InChIKey of 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is OXGGCYWVQUQOJW-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H11FN2O4S/c10-12-8(17)1-2-11(9(12)15)7-3-5(14)6(4-13)16-7/h1-2,5-7,13-14H,3-4H2/t5-,6+,7+/m0/s1.
What are the key properties of 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 262.26 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 91560968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).