ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H29FN5O7P — CID 58039203

About ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 58039203) has the molecular formula C23H29FN5O7P and a molecular weight of 537.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 58039203
• Molecular Formula: C23H29FN5O7P
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.18
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H29FN5O7P/c1-5-33-22(31)15(3)28-37(32,36-16-9-7-6-8-10-16)34-12-18-19(30)23(4,24)20(35-18)17-11-25-21-14(2)26-13-27-29(17)21/h6-11,13,15,18-20,30H,5,12H2,1-4H3,(H,28,32)/t15-,18+,19+,20-,23+,37?/m0/s1
• InChIKey: AYENKGMBIHQSBR-FZBYEVBTSA-N
• XLogP: 2.71
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
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-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 58039203) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AYENKGMBIHQSBR-FZBYEVBTSA-N. The full InChI is InChI=1S/C23H29FN5O7P/c1-5-33-22(31)15(3)28-37(32,36-16-9-7-6-8-10-16)34-12-18-19(30)23(4,24)20(35-18)17-11-25-21-14(2)26-13-27-29(17)21/h6-11,13,15,18-20,30H,5,12H2,1-4H3,(H,28,32)/t15-,18+,19+,20-,23+,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 537.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 58039203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).