[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H16FN2O13P3S — CID 123161541

IUPAC[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(N2C=C(F)C(=S)NC2=C)C(O)C1O
InChIInChI=1S/C12H16FN2O13P3S/c1-3-12(5-25-30(21,22)28-31(23,24)27-29(18,19)20)9(17)8(16)11(26-12)15-4-7(13)10(32)14-6(15)2/h1,4,8-9,11,16-17H,2,5H2,(H,14,32)(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyMFFTWARAHXSFFT-UHFFFAOYSA-N
MW540.25 g/mol
LogP-0.71
Rot. Bonds8

About [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123161541) has the molecular formula C12H16FN2O13P3S and a molecular weight of 540.25 g/mol. Its IUPAC name is [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123161541
Molecular FormulaC12H16FN2O13P3S
Molecular Weight540.25 g/mol
Exact Mass539.96
IUPAC Name[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(N2C=C(F)C(=S)NC2=C)C(O)C1O
InChIInChI=1S/C12H16FN2O13P3S/c1-3-12(5-25-30(21,22)28-31(23,24)27-29(18,19)20)9(17)8(16)11(26-12)15-4-7(13)10(32)14-6(15)2/h1,4,8-9,11,16-17H,2,5H2,(H,14,32)(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyMFFTWARAHXSFFT-UHFFFAOYSA-N
XLogP-0.71
TPSA224.78 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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

[[(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
[[(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,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449754
[[(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,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90251428
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 158614342
[[(2R,3R,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-4-ethynyl-3,4-dihydroxy-2-methyl-5-(5-methyl-2,4-dimethylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167593427
[[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453651
[[(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

Frequently Asked Questions

What is the IUPAC name of [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123161541) is [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(N2C=C(F)C(=S)NC2=C)C(O)C1O.
What is the InChIKey of [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is MFFTWARAHXSFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN2O13P3S/c1-3-12(5-25-30(21,22)28-31(23,24)27-29(18,19)20)9(17)8(16)11(26-12)15-4-7(13)10(32)14-6(15)2/h1,4,8-9,11,16-17H,2,5H2,(H,14,32)(H,21,22)(H,23,24)(H2,18,19,20).
What are the key properties of [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 540.25 g/mol, XLogP of -0.71, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123161541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).