[[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H14F2N3O14P3 — CID 129280935

About [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129280935) has the molecular formula C9H14F2N3O14P3 and a molecular weight of 519.14 g/mol. Its IUPAC name is [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 129280935
• Molecular Formula: C9H14F2N3O14P3
• Molecular Weight: 519.14 g/mol
• Exact Mass: 518.97
• IUPAC Name: [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(F)C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1nc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H14F2N3O14P3/c1-9(11)4(15)3(26-7(9)14-8(17)12-6(16)5(10)13-14)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-4,7,15H,2H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t3-,4?,7-,9?/m1/s1
• InChIKey: MCBIOCZYGXMHFQ-AITGULPVSA-N
• XLogP: -1.60
• TPSA: 257.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.14
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129280935) is [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(F)C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1nc(F)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MCBIOCZYGXMHFQ-AITGULPVSA-N. The full InChI is InChI=1S/C9H14F2N3O14P3/c1-9(11)4(15)3(26-7(9)14-8(17)12-6(16)5(10)13-14)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-4,7,15H,2H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t3-,4?,7-,9?/m1/s1.

What are the key properties of [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 519.14 g/mol, XLogP of -1.60, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129280935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).