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

C10H13FN2O4S — CID 123353741

IUPAC5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESCC1C(O)C(CO)OC1n1cc(F)c(=S)[nH]c1=O
InChIInChI=1S/C10H13FN2O4S/c1-4-7(15)6(3-14)17-9(4)13-2-5(11)8(18)12-10(13)16/h2,4,6-7,9,14-15H,3H2,1H3,(H,12,16,18)
InChIKeyVGVQIOXNLVDVCM-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.07
Rot. Bonds2

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

5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 123353741) has the molecular formula C10H13FN2O4S and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID123353741
Molecular FormulaC10H13FN2O4S
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Name5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESCC1C(O)C(CO)OC1n1cc(F)c(=S)[nH]c1=O
InChIInChI=1S/C10H13FN2O4S/c1-4-7(15)6(3-14)17-9(4)13-2-5(11)8(18)12-10(13)16/h2,4,6-7,9,14-15H,3H2,1H3,(H,12,16,18)
InChIKeyVGVQIOXNLVDVCM-UHFFFAOYSA-N
XLogP-0.07
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.07
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-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 67462638
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122450020
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 11747467
actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 59896367
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
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 160781692
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 123353741) is 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is CC1C(O)C(CO)OC1n1cc(F)c(=S)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is VGVQIOXNLVDVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4S/c1-4-7(15)6(3-14)17-9(4)13-2-5(11)8(18)12-10(13)16/h2,4,6-7,9,14-15H,3H2,1H3,(H,12,16,18).
What are the key properties of 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 276.29 g/mol, XLogP of -0.07, 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-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 123353741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).