[(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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate

C40H58N7O8P — CID 167057340

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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167057340) has the molecular formula C40H58N7O8P and a molecular weight of 795.92 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167057340
• Molecular Formula: C40H58N7O8P
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.41
• 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C40H58N7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-52-26-32(46-31-20-18-19-30(24-31)25-41)27-53-56(50,51)55-36-35-40(36,49)38(48)39(28-42,54-35)34-22-21-33-37(43)44-29-45-47(33)34/h18-22,24,29,32,35-36,38,46,48-49H,2-17,23,26-27H2,1H3,(H,50,51)(H2,43,44,45)/t32-,35-,36?,38+,39+,40+/m1/s1
• InChIKey: MYIMDVYHMJBXNZ-VDWJHKHISA-N
• XLogP: 6.67
• TPSA: 230.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
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,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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate (CID 167057340) 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)Nc1cccc(C#N)c1.

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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is MYIMDVYHMJBXNZ-VDWJHKHISA-N. The full InChI is InChI=1S/C40H58N7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-52-26-32(46-31-20-18-19-30(24-31)25-41)27-53-56(50,51)55-36-35-40(36,49)38(48)39(28-42,54-35)34-22-21-33-37(43)44-29-45-47(33)34/h18-22,24,29,32,35-36,38,46,48-49H,2-17,23,26-27H2,1H3,(H,50,51)(H2,43,44,45)/t32-,35-,36?,38+,39+,40+/m1/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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 795.92 g/mol, XLogP of 6.67, 27 rotatable bonds, 5 hydrogen bond donors, and 14 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] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167057340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).