[[(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

C11H13F3N3O12P3S — CID 122449853

IUPAC[[(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
SMILESC#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(N)nc1=S
InChIInChI=1S/C11H13F3N3O12P3S/c1-2-10(13)7(18)11(14,27-8(10)17-3-5(12)6(15)16-9(17)33)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,7-8,18H,4H2,(H,22,23)(H,24,25)(H2,15,16,33)(H2,19,20,21)/t7-,8-,10?,11-/m1/s1
InChIKeyJWUGYLZMGGOAAO-ZUCSDGAKSA-N
MW561.22 g/mol
LogP0.57
Rot. Bonds8

About [[(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

[[(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 (PubChem CID 122449853) has the molecular formula C11H13F3N3O12P3S and a molecular weight of 561.22 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID122449853
Molecular FormulaC11H13F3N3O12P3S
Molecular Weight561.22 g/mol
Exact Mass560.94
IUPAC Name[[(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
SMILESC#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(N)nc1=S
InChIInChI=1S/C11H13F3N3O12P3S/c1-2-10(13)7(18)11(14,27-8(10)17-3-5(12)6(15)16-9(17)33)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,7-8,18H,4H2,(H,22,23)(H,24,25)(H2,15,16,33)(H2,19,20,21)/t7-,8-,10?,11-/m1/s1
InChIKeyJWUGYLZMGGOAAO-ZUCSDGAKSA-N
XLogP0.57
TPSA233.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.22
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449826
[[(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,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 163975137
[[(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
[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449838
[[(2S,3S,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702574
[[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981976
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176809450
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159037807
[[(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
[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155922385

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(N)nc1=S.
What is the InChIKey of [[(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?
The InChIKey is JWUGYLZMGGOAAO-ZUCSDGAKSA-N. The full InChI is InChI=1S/C11H13F3N3O12P3S/c1-2-10(13)7(18)11(14,27-8(10)17-3-5(12)6(15)16-9(17)33)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,7-8,18H,4H2,(H,22,23)(H,24,25)(H2,15,16,33)(H2,19,20,21)/t7-,8-,10?,11-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 561.22 g/mol, XLogP of 0.57, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 122449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).