4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione

C10H13F2N3O2S — CID 123547254

IUPAC4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
SMILESCC1(F)CC(CO)OC1n1cc(F)c(N)nc1=S
InChIInChI=1S/C10H13F2N3O2S/c1-10(12)2-5(4-16)17-8(10)15-3-6(11)7(13)14-9(15)18/h3,5,8,16H,2,4H2,1H3,(H2,13,14,18)
InChIKeyATBWOCXMOJQMDW-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.34
Rot. Bonds2

About 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione

4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione (PubChem CID 123547254) has the molecular formula C10H13F2N3O2S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
PubChem CID123547254
Molecular FormulaC10H13F2N3O2S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
SMILESCC1(F)CC(CO)OC1n1cc(F)c(N)nc1=S
InChIInChI=1S/C10H13F2N3O2S/c1-10(12)2-5(4-16)17-8(10)15-3-6(11)7(13)14-9(15)18/h3,5,8,16H,2,4H2,1H3,(H2,13,14,18)
InChIKeyATBWOCXMOJQMDW-UHFFFAOYSA-N
XLogP1.34
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
CID 146972908
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 123725885
4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 163975137
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione
CID 166116469
4-amino-5-fluoro-1-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]pyrimidin-2-one
CID 11572312
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 166116514
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3R,5R)-2,4-difluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159407290

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione (CID 123547254) is 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione is CC1(F)CC(CO)OC1n1cc(F)c(N)nc1=S.
What is the InChIKey of 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione?
The InChIKey is ATBWOCXMOJQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2S/c1-10(12)2-5(4-16)17-8(10)15-3-6(11)7(13)14-9(15)18/h3,5,8,16H,2,4H2,1H3,(H2,13,14,18).
What are the key properties of 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione?
4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione has a molecular weight of 277.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 123547254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).