[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C10H15F2N2O13P3S — CID 137453953

About [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 137453953) has the molecular formula C10H15F2N2O13P3S and a molecular weight of 534.22 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 137453953
• Molecular Formula: C10H15F2N2O13P3S
• Molecular Weight: 534.22 g/mol
• Exact Mass: 533.95
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• SMILES: C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C10H15F2N2O13P3S/c1-9(11)6(16)10(12,25-7(9)14-3-2-5(15)13-8(14)17)4-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-3,6-7,16H,4H2,1H3,(H,21,22)(H,23,31)(H,13,15,17)(H2,18,19,20)/t6-,7+,9+,10+,30?/m0/s1
• InChIKey: ZNKMFZPQEZXCBM-IEFXTDEBSA-N
• XLogP: -0.72
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.22
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 137453953) is [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is ZNKMFZPQEZXCBM-IEFXTDEBSA-N. The full InChI is InChI=1S/C10H15F2N2O13P3S/c1-9(11)6(16)10(12,25-7(9)14-3-2-5(15)13-8(14)17)4-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-3,6-7,16H,4H2,1H3,(H,21,22)(H,23,31)(H,13,15,17)(H2,18,19,20)/t6-,7+,9+,10+,30?/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 534.22 g/mol, XLogP of -0.72, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 137453953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).