[[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17FN5O12P3 — CID 137159612

About [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137159612) has the molecular formula C11H17FN5O12P3 and a molecular weight of 523.20 g/mol. Its IUPAC name is [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137159612
• Molecular Formula: C11H17FN5O12P3
• Molecular Weight: 523.20 g/mol
• Exact Mass: 523.01
• IUPAC Name: [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(F)CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1c1cnc2c(=O)[nH]c(N)nn12
• InChI: InChI=1S/C11H17FN5O12P3/c1-11(12)2-5(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-7(11)6-3-14-8-9(18)15-10(13)16-17(6)8/h3,5,7H,2,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)
• InChIKey: BMSAYIRXMJHXQW-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 258.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.20
LogP ≤ 5	-0.10
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 [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137159612) is [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(F)CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1c1cnc2c(=O)[nH]c(N)nn12.

What is the InChIKey of [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BMSAYIRXMJHXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN5O12P3/c1-11(12)2-5(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-7(11)6-3-14-8-9(18)15-10(13)16-17(6)8/h3,5,7H,2,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18).

What are the key properties of [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.20 g/mol, XLogP of -0.10, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137159612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).