[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H15FN3O13P3S — CID 122449838

About [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449838) has the molecular formula C11H15FN3O13P3S and a molecular weight of 541.24 g/mol. Its IUPAC name is [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449838
• Molecular Formula: C11H15FN3O13P3S
• Molecular Weight: 541.24 g/mol
• Exact Mass: 540.95
• IUPAC Name: [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(O)[C@@H](O)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=S
• InChI: InChI=1S/C11H15FN3O13P3S/c1-2-10(17)7(16)11(12,26-8(10)15-4-3-6(13)14-9(15)32)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,7-8,16-17H,5H2,(H,21,22)(H,23,24)(H2,13,14,32)(H2,18,19,20)/t7-,8-,10?,11-/m1/s1
• InChIKey: CVRNIKVTLHLGBY-ZUCSDGAKSA-N
• XLogP: -0.54
• TPSA: 253.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.24
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122449838) is [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(O)[C@@H](O)[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=S.

What is the InChIKey of [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is CVRNIKVTLHLGBY-ZUCSDGAKSA-N. The full InChI is InChI=1S/C11H15FN3O13P3S/c1-2-10(17)7(16)11(12,26-8(10)15-4-3-6(13)14-9(15)32)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,7-8,16-17H,5H2,(H,21,22)(H,23,24)(H2,13,14,32)(H2,18,19,20)/t7-,8-,10?,11-/m1/s1.

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

[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 541.24 g/mol, XLogP of -0.54, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).