[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C40H51FN5O11P — CID 166746566

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 166746566) has the molecular formula C40H51FN5O11P and a molecular weight of 827.84 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 166746566
• Molecular Formula: C40H51FN5O11P
• Molecular Weight: 827.84 g/mol
• Exact Mass: 827.33
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(COP(=O)(NC(C)C(=O)OCC(C)(C)OCc2ccccc2)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C40H51FN5O11P/c1-25(2)36(47)54-33-32(30-18-19-31-35(42)43-24-44-46(30)31)56-40(21-41,34(33)55-37(48)26(3)4)23-53-58(50,57-29-16-12-9-13-17-29)45-27(5)38(49)51-22-39(6,7)52-20-28-14-10-8-11-15-28/h8-19,24-27,32-34H,20-23H2,1-7H3,(H,45,50)(H2,42,43,44)/t27?,32-,33-,34-,40+,58?/m0/s1
• InChIKey: SQKVPTSSLGKXKI-QQBPPQKDSA-N
• XLogP: 5.95
• TPSA: 201.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.84
LogP ≤ 5	5.95
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 [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 166746566) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(COP(=O)(NC(C)C(=O)OCC(C)(C)OCc2ccccc2)Oc2ccccc2)[C@H]1OC(=O)C(C)C.

What is the InChIKey of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is SQKVPTSSLGKXKI-QQBPPQKDSA-N. The full InChI is InChI=1S/C40H51FN5O11P/c1-25(2)36(47)54-33-32(30-18-19-31-35(42)43-24-44-46(30)31)56-40(21-41,34(33)55-37(48)26(3)4)23-53-58(50,57-29-16-12-9-13-17-29)45-27(5)38(49)51-22-39(6,7)52-20-28-14-10-8-11-15-28/h8-19,24-27,32-34H,20-23H2,1-7H3,(H,45,50)(H2,42,43,44)/t27?,32-,33-,34-,40+,58?/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 827.84 g/mol, XLogP of 5.95, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-5-[[[[1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166746566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).