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

C40H60N5O9P — CID 167002083

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

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (PubChem CID 167002083) has the molecular formula C40H60N5O9P and a molecular weight of 785.92 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
• PubChem CID: 167002083
• Molecular Formula: C40H60N5O9P
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.41
• IUPAC Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccccc1
• InChI: InChI=1S/C40H60N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-50-27-32(51-26-31-21-18-17-19-22-31)28-52-55(48,49)54-36-35-40(36,47)38(46)39(29-41,53-35)34-24-23-33-37(42)43-30-44-45(33)34/h17-19,21-24,30,32,35-36,38,46-47H,2-16,20,25-28H2,1H3,(H,48,49)(H2,42,43,44)/t32-,35+,36?,38-,39-,40-/m0/s1
• InChIKey: MKOVKPFSBRGBRK-UFSFCKIFSA-N
• XLogP: 6.90
• TPSA: 203.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (CID 167002083) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccccc1.

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

The InChIKey is MKOVKPFSBRGBRK-UFSFCKIFSA-N. The full InChI is InChI=1S/C40H60N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-50-27-32(51-26-31-21-18-17-19-22-31)28-52-55(48,49)54-36-35-40(36,47)38(46)39(29-41,53-35)34-24-23-33-37(42)43-30-44-45(33)34/h17-19,21-24,30,32,35-36,38,46-47H,2-16,20,25-28H2,1H3,(H,48,49)(H2,42,43,44)/t32-,35+,36?,38-,39-,40-/m0/s1.

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

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate has a molecular weight of 785.92 g/mol, XLogP of 6.90, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).