4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione

C10H11F4N3O4S — CID 123725885

IUPAC4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
SMILESNc1nc(=S)n(C2OC(CO)C(O)C2(O)C(F)(F)F)cc1F
InChIInChI=1S/C10H11F4N3O4S/c11-3-1-17(8(22)16-6(3)15)7-9(20,10(12,13)14)5(19)4(2-18)21-7/h1,4-5,7,18-20H,2H2,(H2,15,16,22)
InChIKeyISGXWQQGZVPRND-UHFFFAOYSA-N
MW345.27 g/mol
LogP-0.12
Rot. Bonds2

About 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione (PubChem CID 123725885) has the molecular formula C10H11F4N3O4S and a molecular weight of 345.27 g/mol. Its IUPAC name is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
PubChem CID123725885
Molecular FormulaC10H11F4N3O4S
Molecular Weight345.27 g/mol
Exact Mass345.04
IUPAC Name4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
SMILESNc1nc(=S)n(C2OC(CO)C(O)C2(O)C(F)(F)F)cc1F
InChIInChI=1S/C10H11F4N3O4S/c11-3-1-17(8(22)16-6(3)15)7-9(20,10(12,13)14)5(19)4(2-18)21-7/h1,4-5,7,18-20H,2H2,(H2,15,16,22)
InChIKeyISGXWQQGZVPRND-UHFFFAOYSA-N
XLogP-0.12
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159497305
4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
CID 123547254
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-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449996
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 166116514
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
CID 162602817
CID 162602817
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
The IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione (CID 123725885) is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione is Nc1nc(=S)n(C2OC(CO)C(O)C2(O)C(F)(F)F)cc1F.
What is the InChIKey of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
The InChIKey is ISGXWQQGZVPRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N3O4S/c11-3-1-17(8(22)16-6(3)15)7-9(20,10(12,13)14)5(19)4(2-18)21-7/h1,4-5,7,18-20H,2H2,(H2,15,16,22).
What are the key properties of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione has a molecular weight of 345.27 g/mol, XLogP of -0.12, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione is sourced from PubChem (CID 123725885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).