1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione

C10H13FN2O4S2 — CID 123927092

IUPAC1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione
SMILESCC1(O)C(n2ccc(=S)[nH]c2=S)OC(F)(CO)C1O
InChIInChI=1S/C10H13FN2O4S2/c1-9(16)6(15)10(11,4-14)17-7(9)13-3-2-5(18)12-8(13)19/h2-3,6-7,14-16H,4H2,1H3,(H,12,18,19)
InChIKeyCOFWVIOWNHQTPH-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.57
Rot. Bonds2

About 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione

1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione (PubChem CID 123927092) has the molecular formula C10H13FN2O4S2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione
PubChem CID123927092
Molecular FormulaC10H13FN2O4S2
Molecular Weight308.36 g/mol
Exact Mass308.03
IUPAC Name1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione
SMILESCC1(O)C(n2ccc(=S)[nH]c2=S)OC(F)(CO)C1O
InChIInChI=1S/C10H13FN2O4S2/c1-9(16)6(15)10(11,4-14)17-7(9)13-3-2-5(18)12-8(13)19/h2-3,6-7,14-16H,4H2,1H3,(H,12,18,19)
InChIKeyCOFWVIOWNHQTPH-UHFFFAOYSA-N
XLogP0.57
TPSA90.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-methylpyrimidine-2,4-dione
CID 123579227
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122453709
3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 129152249
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 167690170
propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 161073568
1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123624126
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 126723758
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
[[(2S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453580
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione?
The IUPAC name of 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione (CID 123927092) is 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione.
What is the SMILES notation for 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione?
The canonical SMILES for 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione is CC1(O)C(n2ccc(=S)[nH]c2=S)OC(F)(CO)C1O.
What is the InChIKey of 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione?
The InChIKey is COFWVIOWNHQTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4S2/c1-9(16)6(15)10(11,4-14)17-7(9)13-3-2-5(18)12-8(13)19/h2-3,6-7,14-16H,4H2,1H3,(H,12,18,19).
What are the key properties of 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione?
1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione has a molecular weight of 308.36 g/mol, XLogP of 0.57, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione is sourced from PubChem (CID 123927092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).