[[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18F2N3O11P3S — CID 153435857

About [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 153435857) has the molecular formula C10H18F2N3O11P3S and a molecular weight of 519.25 g/mol. Its IUPAC name is [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 153435857
• Molecular Formula: C10H18F2N3O11P3S
• Molecular Weight: 519.25 g/mol
• Exact Mass: 518.98
• IUPAC Name: [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(F)(Cn1cc(F)c(N)nc1=S)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C10H18F2N3O11P3S/c1-10(12,5-15-4-6(11)8(13)14-9(15)30)7(16)2-3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4,7,16H,2-3,5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,30)(H2,17,18,19)/t7-,10?/m0/s1
• InChIKey: VCJLIMMADJNUBB-BYDSUWOYSA-N
• XLogP: 1.16
• TPSA: 223.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.25
LogP ≤ 5	1.16
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 [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 153435857) is [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(F)(Cn1cc(F)c(N)nc1=S)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VCJLIMMADJNUBB-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H18F2N3O11P3S/c1-10(12,5-15-4-6(11)8(13)14-9(15)30)7(16)2-3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4,7,16H,2-3,5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,30)(H2,17,18,19)/t7-,10?/m0/s1.

What are the key properties of [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 519.25 g/mol, XLogP of 1.16, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 153435857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).