[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate

C39H61N8O9P — CID 167002096

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167002096) has the molecular formula C39H61N8O9P and a molecular weight of 816.94 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167002096
• Molecular Formula: C39H61N8O9P
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.43
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C#N)nn1
• InChI: InChI=1S/C39H61N8O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-52-25-31(55-35-22-19-30(24-40)45-46-35)26-53-57(50,51)54-27-33-36(48)37(49)39(56-33,28-42-2)34-21-20-32-38(41)43-29-44-47(32)34/h19-22,28-29,31,33,36-37,48-49H,3-18,23,25-27H2,1-2H3,(H,50,51)(H2,41,43,44)/b42-28+/t31-,33-,36-,37-,39+/m1/s1
• InChIKey: VBINUVFJZBPJEW-WAYNJYCOSA-N
• XLogP: 5.85
• TPSA: 242.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate (CID 167002096) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C#N)nn1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is VBINUVFJZBPJEW-WAYNJYCOSA-N. The full InChI is InChI=1S/C39H61N8O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-52-25-31(55-35-22-19-30(24-40)45-46-35)26-53-57(50,51)54-27-33-36(48)37(49)39(56-33,28-42-2)34-21-20-32-38(41)43-29-44-47(32)34/h19-22,28-29,31,33,36-37,48-49H,3-18,23,25-27H2,1-2H3,(H,50,51)(H2,41,43,44)/b42-28+/t31-,33-,36-,37-,39+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 816.94 g/mol, XLogP of 5.85, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).