[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate

C36H49N6O11P — CID 166913782

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate (PubChem CID 166913782) has the molecular formula C36H49N6O11P and a molecular weight of 772.79 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
• PubChem CID: 166913782
• Molecular Formula: C36H49N6O11P
• Molecular Weight: 772.79 g/mol
• Exact Mass: 772.32
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
• SMILES: COC(C)(C)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C)Oc1ccccc1
• InChI: InChI=1S/C36H49N6O11P/c1-22(2)16-29(43)50-31-27(18-49-54(46,53-25-12-10-9-11-13-25)41-24(5)34(45)48-20-35(6,7)47-8)52-36(19-37,32(31)51-30(44)17-23(3)4)28-15-14-26-33(38)39-21-40-42(26)28/h9-15,21-24,27,31-32H,16-18,20H2,1-8H3,(H,41,46)(H2,38,39,40)/t24-,27+,31+,32+,36-,54?/m0/s1
• InChIKey: GESMSFICIMUJNO-XOZGPMJTSA-N
• XLogP: 4.49
• TPSA: 224.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.79
LogP ≤ 5	4.49
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate (CID 166913782) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate is COC(C)(C)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C)Oc1ccccc1.

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

The InChIKey is GESMSFICIMUJNO-XOZGPMJTSA-N. The full InChI is InChI=1S/C36H49N6O11P/c1-22(2)16-29(43)50-31-27(18-49-54(46,53-25-12-10-9-11-13-25)41-24(5)34(45)48-20-35(6,7)47-8)52-36(19-37,32(31)51-30(44)17-23(3)4)28-15-14-26-33(38)39-21-40-42(26)28/h9-15,21-24,27,31-32H,16-18,20H2,1-8H3,(H,41,46)(H2,38,39,40)/t24-,27+,31+,32+,36-,54?/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate has a molecular weight of 772.79 g/mol, XLogP of 4.49, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-methoxy-2-methylpropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 166913782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).