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

C9H13F2N2O12P3S — CID 122449661

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

[[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449661) has the molecular formula C9H13F2N2O12P3S and a molecular weight of 504.19 g/mol. Its IUPAC name is [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449661
• Molecular Formula: C9H13F2N2O12P3S
• Molecular Weight: 504.19 g/mol
• Exact Mass: 503.94
• IUPAC Name: [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2F)cc1F
• InChI: InChI=1S/C9H13F2N2O12P3S/c10-5-1-4(23-8(5)13-2-6(11)7(14)12-9(13)29)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h2,4-5,8H,1,3H2,(H,18,19)(H,20,21)(H,12,14,29)(H2,15,16,17)/t4-,5?,8+/m0/s1
• InChIKey: YRKORDXXDMQVQO-MOEMKQORSA-N
• XLogP: 1.01
• TPSA: 206.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.19
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122449661) is [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2F)cc1F.

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

The InChIKey is YRKORDXXDMQVQO-MOEMKQORSA-N. The full InChI is InChI=1S/C9H13F2N2O12P3S/c10-5-1-4(23-8(5)13-2-6(11)7(14)12-9(13)29)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h2,4-5,8H,1,3H2,(H,18,19)(H,20,21)(H,12,14,29)(H2,15,16,17)/t4-,5?,8+/m0/s1.

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

[[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 504.19 g/mol, XLogP of 1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).