[[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H17ClFN4O13P3 — CID 130425896

About [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 130425896) has the molecular formula C10H17ClFN4O13P3 and a molecular weight of 548.63 g/mol. Its IUPAC name is [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 130425896
• Molecular Formula: C10H17ClFN4O13P3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 547.97
• IUPAC Name: [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@@](Cl)(CF)C1O
• InChI: InChI=1S/C10H17ClFN4O13P3/c1-4(27-31(22,23)29-32(24,25)28-30(19,20)21)6-7(17)10(11,3-12)8(26-6)16-9(18)15-5(13)2-14-16/h2,4,6-8,17H,3H2,1H3,(H,22,23)(H,24,25)(H2,13,15,18)(H2,19,20,21)/t4-,6-,7?,8-,10-/m1/s1
• InChIKey: XCVXJNLEGRSVBQ-NPCKHQLYSA-N
• XLogP: -0.84
• TPSA: 263.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 130425896) is [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@@](Cl)(CF)C1O.

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

The InChIKey is XCVXJNLEGRSVBQ-NPCKHQLYSA-N. The full InChI is InChI=1S/C10H17ClFN4O13P3/c1-4(27-31(22,23)29-32(24,25)28-30(19,20)21)6-7(17)10(11,3-12)8(26-6)16-9(18)15-5(13)2-14-16/h2,4,6-8,17H,3H2,1H3,(H,22,23)(H,24,25)(H2,13,15,18)(H2,19,20,21)/t4-,6-,7?,8-,10-/m1/s1.

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

[[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 548.63 g/mol, XLogP of -0.84, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R)-1-[(2S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 130425896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).