5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione

C10H10F4N2O3S2 — CID 122450020

IUPAC5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione
SMILESOC[C@H]1O[C@@H](n2cc(F)c(=S)[nH]c2=S)C(C(F)(F)F)[C@H]1O
InChIInChI=1S/C10H10F4N2O3S2/c11-3-1-16(9(21)15-7(3)20)8-5(10(12,13)14)6(18)4(2-17)19-8/h1,4-6,8,17-18H,2H2,(H,15,20,21)/t4-,5?,6+,8-/m1/s1
InChIKeyVCVGDUXXDQADRA-TZLAVLDLSA-N
MW346.33 g/mol
LogP1.84
Rot. Bonds2

About 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione

5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione (PubChem CID 122450020) has the molecular formula C10H10F4N2O3S2 and a molecular weight of 346.33 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione
PubChem CID122450020
Molecular FormulaC10H10F4N2O3S2
Molecular Weight346.33 g/mol
Exact Mass346.01
IUPAC Name5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione
SMILESOC[C@H]1O[C@@H](n2cc(F)c(=S)[nH]c2=S)C(C(F)(F)F)[C@H]1O
InChIInChI=1S/C10H10F4N2O3S2/c11-3-1-16(9(21)15-7(3)20)8-5(10(12,13)14)6(18)4(2-17)19-8/h1,4-6,8,17-18H,2H2,(H,15,20,21)/t4-,5?,6+,8-/m1/s1
InChIKeyVCVGDUXXDQADRA-TZLAVLDLSA-N
XLogP1.84
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.84
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-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 123353741
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione
CID 122450026
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126639355
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 154475350

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
The IUPAC name of 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione (CID 122450020) is 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione.
What is the SMILES notation for 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
The canonical SMILES for 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione is OC[C@H]1O[C@@H](n2cc(F)c(=S)[nH]c2=S)C(C(F)(F)F)[C@H]1O.
What is the InChIKey of 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
The InChIKey is VCVGDUXXDQADRA-TZLAVLDLSA-N. The full InChI is InChI=1S/C10H10F4N2O3S2/c11-3-1-16(9(21)15-7(3)20)8-5(10(12,13)14)6(18)4(2-17)19-8/h1,4-6,8,17-18H,2H2,(H,15,20,21)/t4-,5?,6+,8-/m1/s1.
What are the key properties of 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione has a molecular weight of 346.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dithione is sourced from PubChem (CID 122450020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).