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

C38H61N8O9P — CID 163260033

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methylamino)oxolan-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-(methylamino)oxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate (PubChem CID 163260033) has the molecular formula C38H61N8O9P and a molecular weight of 804.93 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-(methylamino)oxolan-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-(methylamino)oxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate
• PubChem CID: 163260033
• Molecular Formula: C38H61N8O9P
• Molecular Weight: 804.93 g/mol
• Exact Mass: 804.43
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methylamino)oxolan-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@@](NC)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C38H61N8O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-25-30(26-52-34-22-19-29(24-39)44-45-34)55-56(49,50)53-27-32-35(47)36(48)38(41-2,54-32)33-21-20-31-37(40)42-28-43-46(31)33/h19-22,28,30,32,35-36,41,47-48H,3-18,23,25-27H2,1-2H3,(H,49,50)(H2,40,42,43)/t30-,32-,35-,36-,38+/m1/s1
• InChIKey: FTOWRAQFCZGJAM-BUYBFEFRSA-N
• XLogP: 5.33
• TPSA: 241.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-(methylamino)oxolan-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-(methylamino)oxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate (CID 163260033) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methylamino)oxolan-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-(methylamino)oxolan-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-(methylamino)oxolan-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@@](NC)(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-(methylamino)oxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate?

The InChIKey is FTOWRAQFCZGJAM-BUYBFEFRSA-N. The full InChI is InChI=1S/C38H61N8O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-25-30(26-52-34-22-19-29(24-39)44-45-34)55-56(49,50)53-27-32-35(47)36(48)38(41-2,54-32)33-21-20-31-37(40)42-28-43-46(31)33/h19-22,28,30,32,35-36,41,47-48H,3-18,23,25-27H2,1-2H3,(H,49,50)(H2,40,42,43)/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-(methylamino)oxolan-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-(methylamino)oxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate has a molecular weight of 804.93 g/mol, XLogP of 5.33, 29 rotatable bonds, 5 hydrogen bond donors, and 16 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-(methylamino)oxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 163260033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).