[[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16F3N2O14P3 — CID 155922389

About [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155922389) has the molecular formula C10H16F3N2O14P3 and a molecular weight of 538.15 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 155922389
• Molecular Formula: C10H16F3N2O14P3
• Molecular Weight: 538.15 g/mol
• Exact Mass: 537.98
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C1CCN([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)CF)C(=O)N1
• InChI: InChI=1S/C10H16F3N2O14P3/c11-3-9(12)6(17)10(13,27-7(9)15-2-1-5(16)14-8(15)18)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h6-7,17H,1-4H2,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t6-,7+,9+,10+/m0/s1
• InChIKey: ZPVVCDNUNPWEBP-MVHNUAHISA-N
• XLogP: -0.67
• TPSA: 238.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.15
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155922389) is [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C1CCN([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)CF)C(=O)N1.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZPVVCDNUNPWEBP-MVHNUAHISA-N. The full InChI is InChI=1S/C10H16F3N2O14P3/c11-3-9(12)6(17)10(13,27-7(9)15-2-1-5(16)14-8(15)18)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h6-7,17H,1-4H2,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t6-,7+,9+,10+/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 538.15 g/mol, XLogP of -0.67, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155922389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).