ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H29FN5O7P — CID 156835775

About ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835775) has the molecular formula C23H29FN5O7P and a molecular weight of 537.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835775
• Molecular Formula: C23H29FN5O7P
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.18
• IUPAC Name: ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@]1(CF)C[C@@H](O)[C@H](c2ccc3c(N)ncnn23)O1)Oc1ccccc1
• InChI: InChI=1S/C23H29FN5O7P/c1-3-33-22(31)15(2)28-37(32,36-16-7-5-4-6-8-16)34-13-23(12-24)11-19(30)20(35-23)17-9-10-18-21(25)26-14-27-29(17)18/h4-10,14-15,19-20,30H,3,11-13H2,1-2H3,(H,28,32)(H2,25,26,27)/t15-,19+,20-,23+,37?/m0/s1
• InChIKey: LOSHXFULYZRDBZ-STSUHKIRSA-N
• XLogP: 2.59
• TPSA: 159.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835775) is ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@]1(CF)C[C@@H](O)[C@H](c2ccc3c(N)ncnn23)O1)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LOSHXFULYZRDBZ-STSUHKIRSA-N. The full InChI is InChI=1S/C23H29FN5O7P/c1-3-33-22(31)15(2)28-37(32,36-16-7-5-4-6-8-16)34-13-23(12-24)11-19(30)20(35-23)17-9-10-18-21(25)26-14-27-29(17)18/h4-10,14-15,19-20,30H,3,11-13H2,1-2H3,(H,28,32)(H2,25,26,27)/t15-,19+,20-,23+,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 537.49 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).