[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate

C36H48N5O11P — CID 174117313

About [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate (PubChem CID 174117313) has the molecular formula C36H48N5O11P and a molecular weight of 757.78 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate
• PubChem CID: 174117313
• Molecular Formula: C36H48N5O11P
• Molecular Weight: 757.78 g/mol
• Exact Mass: 757.31
• IUPAC Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate
• SMILES: C[C@H](N[P@@](=O)(Oc1ccccc1)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](OC(=O)C(C)(C)C)[C@@]12OC(=O)C(C)(C)C)C(=O)OC1CCOCC1
• InChI: InChI=1S/C36H48N5O11P/c1-21(29(42)47-22-16-18-46-19-17-22)40-53(45,51-23-12-10-9-11-13-23)52-30-35(8)36(30,50-32(44)34(5,6)7)27(48-31(43)33(2,3)4)26(49-35)24-14-15-25-28(37)38-20-39-41(24)25/h9-15,20-22,26-27,30H,16-19H2,1-8H3,(H,40,45)(H2,37,38,39)/t21-,26-,27-,30?,35+,36+,53+/m0/s1
• InChIKey: JHMLMFDCTFYGDZ-LTBDCANNSA-N
• XLogP: 4.71
• TPSA: 201.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate (CID 174117313) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate is C[C@H](N[P@@](=O)(Oc1ccccc1)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](OC(=O)C(C)(C)C)[C@@]12OC(=O)C(C)(C)C)C(=O)OC1CCOCC1.

What is the InChIKey of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate?

The InChIKey is JHMLMFDCTFYGDZ-LTBDCANNSA-N. The full InChI is InChI=1S/C36H48N5O11P/c1-21(29(42)47-22-16-18-46-19-17-22)40-53(45,51-23-12-10-9-11-13-23)52-30-35(8)36(30,50-32(44)34(5,6)7)27(48-31(43)33(2,3)4)26(49-35)24-14-15-25-28(37)38-20-39-41(24)25/h9-15,20-22,26-27,30H,16-19H2,1-8H3,(H,40,45)(H2,37,38,39)/t21-,26-,27-,30?,35+,36+,53+/m0/s1.

What are the key properties of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate?

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 757.78 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-2-oxabicyclo[3.1.0]hexan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174117313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).