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

C38H60N7O9P — CID 167021731

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate (PubChem CID 167021731) has the molecular formula C38H60N7O9P and a molecular weight of 789.91 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate
• PubChem CID: 167021731
• Molecular Formula: C38H60N7O9P
• Molecular Weight: 789.91 g/mol
• Exact Mass: 789.42
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COc1ccc(C#N)nn1)OP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C38H60N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-50-25-30(26-51-34-22-19-29(24-39)43-44-34)54-55(48,49)52-27-32-35(46)36(47)38(2,53-32)33-21-20-31-37(40)41-28-42-45(31)33/h19-22,28,30,32,35-36,46-47H,3-18,23,25-27H2,1-2H3,(H,48,49)(H2,40,41,42)/t30-,32-,35-,36-,38+/m1/s1
• InChIKey: LMLFHRZKFGHIDP-BUYBFEFRSA-N
• XLogP: 6.17
• TPSA: 229.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.91
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate (CID 167021731) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COc1ccc(C#N)nn1)OP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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

The InChIKey is LMLFHRZKFGHIDP-BUYBFEFRSA-N. The full InChI is InChI=1S/C38H60N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-50-25-30(26-51-34-22-19-29(24-39)43-44-34)54-55(48,49)52-27-32-35(46)36(47)38(2,53-32)33-21-20-31-37(40)41-28-42-45(31)33/h19-22,28,30,32,35-36,46-47H,3-18,23,25-27H2,1-2H3,(H,48,49)(H2,40,41,42)/t30-,32-,35-,36-,38+/m1/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate has a molecular weight of 789.91 g/mol, XLogP of 6.17, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167021731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).