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

C34H47N6O10P — CID 166740688

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

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 166740688) has the molecular formula C34H47N6O10P and a molecular weight of 730.76 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 166740688
• Molecular Formula: C34H47N6O10P
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.31
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C)(COP(=O)(N[C@@H](C)C(=O)O[C@@H]2CCN(C)C2)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C34H47N6O10P/c1-20(2)31(41)47-28-27(25-13-14-26-30(35)36-19-37-40(25)26)49-34(6,29(28)48-32(42)21(3)4)18-45-51(44,50-23-11-9-8-10-12-23)38-22(5)33(43)46-24-15-16-39(7)17-24/h8-14,19-22,24,27-29H,15-18H2,1-7H3,(H,38,44)(H2,35,36,37)/t22-,24+,27-,28-,29-,34+,51?/m0/s1
• InChIKey: ADSJFLNRZBVYSJ-MMRVGXAUSA-N
• XLogP: 3.71
• TPSA: 195.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	3.71
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 [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate (CID 166740688) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C)(COP(=O)(N[C@@H](C)C(=O)O[C@@H]2CCN(C)C2)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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate?

The InChIKey is ADSJFLNRZBVYSJ-MMRVGXAUSA-N. The full InChI is InChI=1S/C34H47N6O10P/c1-20(2)31(41)47-28-27(25-13-14-26-30(35)36-19-37-40(25)26)49-34(6,29(28)48-32(42)21(3)4)18-45-51(44,50-23-11-9-8-10-12-23)38-22(5)33(43)46-24-15-16-39(7)17-24/h8-14,19-22,24,27-29H,15-18H2,1-7H3,(H,38,44)(H2,35,36,37)/t22-,24+,27-,28-,29-,34+,51?/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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 730.76 g/mol, XLogP of 3.71, 14 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-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166740688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).