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

C10H15F2N2O12P3S — CID 168886330

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

[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 168886330) has the molecular formula C10H15F2N2O12P3S and a molecular weight of 518.22 g/mol. Its IUPAC name is [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 168886330
• Molecular Formula: C10H15F2N2O12P3S
• Molecular Weight: 518.22 g/mol
• Exact Mass: 517.95
• IUPAC Name: [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](F)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=S)[nH]c1=O
• InChI: InChI=1S/C10H15F2N2O12P3S/c1-5-3-14(9(30)13-8(5)15)7-2-6(11)10(12,24-7)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-7H,2,4H2,1H3,(H,19,20)(H,21,22)(H,13,15,30)(H2,16,17,18)/t6-,7+,10+/m0/s1
• InChIKey: AEQGTWDMGLYUKI-NYNCVSEMSA-N
• XLogP: 1.48
• TPSA: 206.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.22
LogP ≤ 5	1.48
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,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 168886330) is [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2C[C@H](F)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=S)[nH]c1=O.

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

The InChIKey is AEQGTWDMGLYUKI-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H15F2N2O12P3S/c1-5-3-14(9(30)13-8(5)15)7-2-6(11)10(12,24-7)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-7H,2,4H2,1H3,(H,19,20)(H,21,22)(H,13,15,30)(H2,16,17,18)/t6-,7+,10+/m0/s1.

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

[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 518.22 g/mol, XLogP of 1.48, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 168886330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).