2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H43FN5O9P — CID 156835841

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835841) has the molecular formula C31H43FN5O9P and a molecular weight of 679.68 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835841
• Molecular Formula: C31H43FN5O9P
• Molecular Weight: 679.68 g/mol
• Exact Mass: 679.28
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCC(=O)Nc1ncnn2c([C@@H]3O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C31H43FN5O9P/c1-5-11-25(38)35-29-24-15-14-23(37(24)34-19-33-29)27-26(39)28(40)31(17-32,45-27)18-44-47(42,46-22-12-9-8-10-13-22)36-20(4)30(41)43-16-21(6-2)7-3/h8-10,12-15,19-21,26-28,39-40H,5-7,11,16-18H2,1-4H3,(H,36,42)(H,33,34,35,38)/t20-,26-,27-,28-,31+,47-/m0/s1
• InChIKey: SVSXAEVOWJIUBS-RNBIWRNCSA-N
• XLogP: 4.13
• TPSA: 182.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
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 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835841) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCC(=O)Nc1ncnn2c([C@@H]3O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SVSXAEVOWJIUBS-RNBIWRNCSA-N. The full InChI is InChI=1S/C31H43FN5O9P/c1-5-11-25(38)35-29-24-15-14-23(37(24)34-19-33-29)27-26(39)28(40)31(17-32,45-27)18-44-47(42,46-22-12-9-8-10-13-22)36-20(4)30(41)43-16-21(6-2)7-3/h8-10,12-15,19-21,26-28,39-40H,5-7,11,16-18H2,1-4H3,(H,36,42)(H,33,34,35,38)/t20-,26-,27-,28-,31+,47-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 679.68 g/mol, XLogP of 4.13, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).