[[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H15FN7O12P3 — CID 138598924

About [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138598924) has the molecular formula C11H15FN7O12P3 and a molecular weight of 549.20 g/mol. Its IUPAC name is [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 138598924
• Molecular Formula: C11H15FN7O12P3
• Molecular Weight: 549.20 g/mol
• Exact Mass: 549.00
• IUPAC Name: [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(N)nc(F)nn23)C[C@@H]1O
• InChI: InChI=1S/C11H15FN7O12P3/c12-10-15-9(13)6-2-1-5(19(6)16-10)7-3-8(20)11(29-7,17-18-14)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h1-2,7-8,20H,3-4H2,(H,24,25)(H,26,27)(H2,13,15,16)(H2,21,22,23)/t7-,8+,11?/m1/s1
• InChIKey: GIDUERSVYSZALN-IXIJJPBFSA-N
• XLogP: 0.62
• TPSA: 294.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.20
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138598924) is [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(N)nc(F)nn23)C[C@@H]1O.

What is the InChIKey of [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is GIDUERSVYSZALN-IXIJJPBFSA-N. The full InChI is InChI=1S/C11H15FN7O12P3/c12-10-15-9(13)6-2-1-5(19(6)16-10)7-3-8(20)11(29-7,17-18-14)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h1-2,7-8,20H,3-4H2,(H,24,25)(H,26,27)(H2,13,15,16)(H2,21,22,23)/t7-,8+,11?/m1/s1.

What are the key properties of [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 549.20 g/mol, XLogP of 0.62, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138598924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).