[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate

C37H58N7O8P — CID 170090432

About [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate

[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170090432) has the molecular formula C37H58N7O8P and a molecular weight of 759.89 g/mol. Its IUPAC name is [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170090432
• Molecular Formula: C37H58N7O8P
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.41
• IUPAC Name: [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)n1cnc(C#N)c1
• InChI: InChI=1S/C37H58N7O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-49-24-29(43-23-28(22-38)41-27-43)25-50-53(47,48)52-33-32-37(33,46)35(45)36(2,51-32)31-20-19-30-34(39)40-26-42-44(30)31/h19-20,23,26-27,29,32-33,35,45-46H,3-18,21,24-25H2,1-2H3,(H,47,48)(H2,39,40,42)/t29-,32-,33?,35+,36+,37+/m1/s1
• InChIKey: KTNKPNMHEMLWKF-RKFMUXETSA-N
• XLogP: 6.12
• TPSA: 212.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate (CID 170090432) is [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)n1cnc(C#N)c1.

What is the InChIKey of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is KTNKPNMHEMLWKF-RKFMUXETSA-N. The full InChI is InChI=1S/C37H58N7O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-49-24-29(43-23-28(22-38)41-27-43)25-50-53(47,48)52-33-32-37(33,46)35(45)36(2,51-32)31-20-19-30-34(39)40-26-42-44(30)31/h19-20,23,26-27,29,32-33,35,45-46H,3-18,21,24-25H2,1-2H3,(H,47,48)(H2,39,40,42)/t29-,32-,33?,35+,36+,37+/m1/s1.

What are the key properties of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate?

[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 759.89 g/mol, XLogP of 6.12, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170090432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).