[1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H17F2N4O13P3 — CID 129281119

About [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129281119) has the molecular formula C10H17F2N4O13P3 and a molecular weight of 532.18 g/mol. Its IUPAC name is [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 129281119
• Molecular Formula: C10H17F2N4O13P3
• Molecular Weight: 532.18 g/mol
• Exact Mass: 532.00
• IUPAC Name: [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2nc(F)c(N)nc2=O)[C@](C)(F)C1O
• InChI: InChI=1S/C10H17F2N4O13P3/c1-3(27-31(22,23)29-32(24,25)28-30(19,20)21)4-5(17)10(2,12)8(26-4)16-9(18)14-7(13)6(11)15-16/h3-5,8,17H,1-2H3,(H,22,23)(H,24,25)(H2,13,14,18)(H2,19,20,21)/t3?,4-,5?,8-,10-/m1/s1
• InChIKey: WJPCOUOMSPKLCF-WVQKQNSWSA-N
• XLogP: -0.92
• TPSA: 263.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.18
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129281119) is [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2nc(F)c(N)nc2=O)[C@](C)(F)C1O.

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

The InChIKey is WJPCOUOMSPKLCF-WVQKQNSWSA-N. The full InChI is InChI=1S/C10H17F2N4O13P3/c1-3(27-31(22,23)29-32(24,25)28-30(19,20)21)4-5(17)10(2,12)8(26-4)16-9(18)14-7(13)6(11)15-16/h3-5,8,17H,1-2H3,(H,22,23)(H,24,25)(H2,13,14,18)(H2,19,20,21)/t3?,4-,5?,8-,10-/m1/s1.

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

[1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 532.18 g/mol, XLogP of -0.92, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,4R,5R)-5-(5-amino-6-fluoro-3-oxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129281119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).