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

C33H43N6O11P — CID 159977292

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 159977292) has the molecular formula C33H43N6O11P and a molecular weight of 730.71 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 159977292
• Molecular Formula: C33H43N6O11P
• Molecular Weight: 730.71 g/mol
• Exact Mass: 730.27
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: COCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C33H43N6O11P/c1-20(2)30(40)47-27-26(24-13-14-25-29(35)36-19-37-39(24)25)49-33(17-34,28(27)48-31(41)21(3)4)18-46-51(43,50-23-11-8-7-9-12-23)38-22(5)32(42)45-16-10-15-44-6/h7-9,11-14,19-22,26-28H,10,15-16,18H2,1-6H3,(H,38,43)(H2,35,36,37)/t22-,26-,27-,28-,33+,51?/m0/s1
• InChIKey: OFHWRFDZOIFFDC-SOURCBBDSA-N
• XLogP: 3.54
• TPSA: 224.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 159977292) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is COCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

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

The InChIKey is OFHWRFDZOIFFDC-SOURCBBDSA-N. The full InChI is InChI=1S/C33H43N6O11P/c1-20(2)30(40)47-27-26(24-13-14-25-29(35)36-19-37-39(24)25)49-33(17-34,28(27)48-31(41)21(3)4)18-46-51(43,50-23-11-8-7-9-12-23)38-22(5)32(42)45-16-10-15-44-6/h7-9,11-14,19-22,26-28H,10,15-16,18H2,1-6H3,(H,38,43)(H2,35,36,37)/t22-,26-,27-,28-,33+,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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 730.71 g/mol, XLogP of 3.54, 17 rotatable bonds, 2 hydrogen bond donors, and 16 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-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 159977292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).