4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione

C11H10F3N3O3S — CID 163975137

IUPAC4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
SMILESC#CC1(F)[C@@H](O)[C@@](F)(CO)O[C@H]1n1cc(F)c(N)nc1=S
InChIInChI=1S/C11H10F3N3O3S/c1-2-10(13)7(19)11(14,4-18)20-8(10)17-3-5(12)6(15)16-9(17)21/h1,3,7-8,18-19H,4H2,(H2,15,16,21)/t7-,8-,10?,11-/m1/s1
InChIKeySTKXPKYRPWBCBO-ZUCSDGAKSA-N
MW321.28 g/mol
LogP0.22
Rot. Bonds2

About 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione

4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione (PubChem CID 163975137) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
PubChem CID163975137
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
SMILESC#CC1(F)[C@@H](O)[C@@](F)(CO)O[C@H]1n1cc(F)c(N)nc1=S
InChIInChI=1S/C11H10F3N3O3S/c1-2-10(13)7(19)11(14,4-18)20-8(10)17-3-5(12)6(15)16-9(17)21/h1,3,7-8,18-19H,4H2,(H2,15,16,21)/t7-,8-,10?,11-/m1/s1
InChIKeySTKXPKYRPWBCBO-ZUCSDGAKSA-N
XLogP0.22
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449853
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 166116514
[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449826
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 123725885
4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
CID 123547254
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
CID 146972908
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139542813
4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one
CID 145393179
[[(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
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 166116504

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione (CID 163975137) is 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione is C#CC1(F)[C@@H](O)[C@@](F)(CO)O[C@H]1n1cc(F)c(N)nc1=S.
What is the InChIKey of 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
The InChIKey is STKXPKYRPWBCBO-ZUCSDGAKSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-2-10(13)7(19)11(14,4-18)20-8(10)17-3-5(12)6(15)16-9(17)21/h1,3,7-8,18-19H,4H2,(H2,15,16,21)/t7-,8-,10?,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione?
4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione has a molecular weight of 321.28 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione is sourced from PubChem (CID 163975137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).