[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H14FN2O11P3S2 — CID 123882500

IUPAC[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1CC(F)C(n2ccc(=S)[nH]c2=S)O1
InChIInChI=1S/C9H14FN2O11P3S2/c10-6-3-5(21-8(6)12-2-1-7(27)11-9(12)28)4-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,5-6,8H,3-4H2,(H,16,17)(H,18,19)(H,11,27,28)(H2,13,14,15)
InChIKeyOMHNHSZMNAWUJT-UHFFFAOYSA-N
MW502.27 g/mol
LogP2.24
Rot. Bonds8

About [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123882500) has the molecular formula C9H14FN2O11P3S2 and a molecular weight of 502.27 g/mol. Its IUPAC name is [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123882500
Molecular FormulaC9H14FN2O11P3S2
Molecular Weight502.27 g/mol
Exact Mass501.92
IUPAC Name[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1CC(F)C(n2ccc(=S)[nH]c2=S)O1
InChIInChI=1S/C9H14FN2O11P3S2/c10-6-3-5(21-8(6)12-2-1-7(27)11-9(12)28)4-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,5-6,8H,3-4H2,(H,16,17)(H,18,19)(H,11,27,28)(H2,13,14,15)
InChIKeyOMHNHSZMNAWUJT-UHFFFAOYSA-N
XLogP2.24
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.27
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449661
[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88955414
[[(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
[[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10207286
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123616314
[(2R,3S,5R)-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 24875762
[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 174003599
[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487661
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11707676
[[(2R,3S,5R)-4-ethynyl-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449793
[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449784
[[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123820379

Frequently Asked Questions

What is the IUPAC name of [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123882500) is [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1CC(F)C(n2ccc(=S)[nH]c2=S)O1.
What is the InChIKey of [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OMHNHSZMNAWUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN2O11P3S2/c10-6-3-5(21-8(6)12-2-1-7(27)11-9(12)28)4-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,5-6,8H,3-4H2,(H,16,17)(H,18,19)(H,11,27,28)(H2,13,14,15).
What are the key properties of [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 502.27 g/mol, XLogP of 2.24, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123882500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).