[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H14F2N3O12P3S — CID 139542813

IUPAC[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cc(F)c(N)nc2=S)C(F)C1O
InChIInChI=1S/C11H14F2N3O12P3S/c1-2-11(4-25-30(21,22)28-31(23,24)27-29(18,19)20)7(17)6(13)9(26-11)16-3-5(12)8(14)15-10(16)32/h1,3,6-7,9,17H,4H2,(H,21,22)(H,23,24)(H2,14,15,32)(H2,18,19,20)/t6?,7?,9?,11-/m1/s1
InChIKeyUNOUBQQDYSOZLM-ISXLPWLRSA-N
MW543.23 g/mol
LogP0.28
Rot. Bonds8

About [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 139542813) has the molecular formula C11H14F2N3O12P3S and a molecular weight of 543.23 g/mol. Its IUPAC name is [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID139542813
Molecular FormulaC11H14F2N3O12P3S
Molecular Weight543.23 g/mol
Exact Mass542.95
IUPAC Name[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cc(F)c(N)nc2=S)C(F)C1O
InChIInChI=1S/C11H14F2N3O12P3S/c1-2-11(4-25-30(21,22)28-31(23,24)27-29(18,19)20)7(17)6(13)9(26-11)16-3-5(12)8(14)15-10(16)32/h1,3,6-7,9,17H,4H2,(H,21,22)(H,23,24)(H2,14,15,32)(H2,18,19,20)/t6?,7?,9?,11-/m1/s1
InChIKeyUNOUBQQDYSOZLM-ISXLPWLRSA-N
XLogP0.28
TPSA233.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.23
LogP ≤ 50.28
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

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-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449853
[[(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
[[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449751
[[(2R,3R,5R)-2-ethynyl-5-(5-fluoro-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449749
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157389
[[(2R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118392969
[[(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
[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123161541
[[(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
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451

Frequently Asked Questions

What is the IUPAC name of [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cc(F)c(N)nc2=S)C(F)C1O.
What is the InChIKey of [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is UNOUBQQDYSOZLM-ISXLPWLRSA-N. The full InChI is InChI=1S/C11H14F2N3O12P3S/c1-2-11(4-25-30(21,22)28-31(23,24)27-29(18,19)20)7(17)6(13)9(26-11)16-3-5(12)8(14)15-10(16)32/h1,3,6-7,9,17H,4H2,(H,21,22)(H,23,24)(H2,14,15,32)(H2,18,19,20)/t6?,7?,9?,11-/m1/s1.
What are the key properties of [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 543.23 g/mol, XLogP of 0.28, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 139542813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).