[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN2O13P3S — CID 122449784

About [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449784) has the molecular formula C10H16FN2O13P3S and a molecular weight of 516.23 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449784
• Molecular Formula: C10H16FN2O13P3S
• Molecular Weight: 516.23 g/mol
• Exact Mass: 515.96
• IUPAC Name: [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(O)[C@@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
• InChI: InChI=1S/C10H16FN2O13P3S/c1-10(15)7(11)5(24-8(10)13-3-2-6(14)12-9(13)30)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-3,5,7-8,15H,4H2,1H3,(H,19,20)(H,21,22)(H,12,14,30)(H2,16,17,18)/t5-,7+,8-,10?/m1/s1
• InChIKey: QJWAOSXJUXMUGE-PELMPBBBSA-N
• XLogP: 0.24
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.23
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(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) is [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(O)[C@@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S.

What is the InChIKey of [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QJWAOSXJUXMUGE-PELMPBBBSA-N. The full InChI is InChI=1S/C10H16FN2O13P3S/c1-10(15)7(11)5(24-8(10)13-3-2-6(14)12-9(13)30)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-3,5,7-8,15H,4H2,1H3,(H,19,20)(H,21,22)(H,12,14,30)(H2,16,17,18)/t5-,7+,8-,10?/m1/s1.

What are the key properties of [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 516.23 g/mol, XLogP of 0.24, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).