2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C33H43FN5O10P — CID 166753862

About 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166753862) has the molecular formula C33H43FN5O10P and a molecular weight of 719.70 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166753862
• Molecular Formula: C33H43FN5O10P
• Molecular Weight: 719.70 g/mol
• Exact Mass: 719.27
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@]2(CF)C(OP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc3ccccc3)[C@]12OC(=O)CC
• InChI: InChI=1S/C33H43FN5O10P/c1-6-21(7-2)17-44-30(42)20(5)38-50(43,48-22-13-11-10-12-14-22)49-31-32(18-34)33(31,46-26(41)9-4)28(45-25(40)8-3)27(47-32)23-15-16-24-29(35)36-19-37-39(23)24/h10-16,19-21,27-28,31H,6-9,17-18H2,1-5H3,(H,38,43)(H2,35,36,37)/t20-,27-,28-,31?,32+,33+,50?/m0/s1
• InChIKey: AWPDBQLUJABBPD-SYQKLLOYSA-N
• XLogP: 4.65
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 166753862) is 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@]2(CF)C(OP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc3ccccc3)[C@]12OC(=O)CC.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AWPDBQLUJABBPD-SYQKLLOYSA-N. The full InChI is InChI=1S/C33H43FN5O10P/c1-6-21(7-2)17-44-30(42)20(5)38-50(43,48-22-13-11-10-12-14-22)49-31-32(18-34)33(31,46-26(41)9-4)28(45-25(40)8-3)27(47-32)23-15-16-24-29(35)36-19-37-39(23)24/h10-16,19-21,27-28,31H,6-9,17-18H2,1-5H3,(H,38,43)(H2,35,36,37)/t20-,27-,28-,31?,32+,33+,50?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 719.70 g/mol, XLogP of 4.65, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-di(propanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166753862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).