[(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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate

C41H61N6O9P — CID 163259977

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-[(2-cyanobenzoyl)amino]-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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163259977) has the molecular formula C41H61N6O9P and a molecular weight of 812.95 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-[(2-cyanobenzoyl)amino]-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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 163259977
• Molecular Formula: C41H61N6O9P
• Molecular Weight: 812.95 g/mol
• Exact Mass: 812.42
• 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-[(2-cyanobenzoyl)amino]-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)NC(=O)c1ccccc1C#N
• InChI: InChI=1S/C41H61N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-53-27-31(46-38(48)32-22-19-18-21-30(32)26-42)28-54-57(51,52)56-36-35-41(36,50)39(49)40(2,55-35)34-24-23-33-37(43)44-29-45-47(33)34/h18-19,21-24,29,31,35-36,39,49-50H,3-17,20,25,27-28H2,1-2H3,(H,46,48)(H,51,52)(H2,43,44,45)/t31-,35-,36?,39+,40+,41+/m1/s1
• InChIKey: MYUFRAGVDNIZFR-BRPLULTRSA-N
• XLogP: 6.48
• TPSA: 223.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.95
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
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,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-[(2-cyanobenzoyl)amino]-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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate (CID 163259977) 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-[(2-cyanobenzoyl)amino]-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-[(2-cyanobenzoyl)amino]-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-[(2-cyanobenzoyl)amino]-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)NC(=O)c1ccccc1C#N.

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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is MYUFRAGVDNIZFR-BRPLULTRSA-N. The full InChI is InChI=1S/C41H61N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-53-27-31(46-38(48)32-22-19-18-21-30(32)26-42)28-54-57(51,52)56-36-35-41(36,50)39(49)40(2,55-35)34-24-23-33-37(43)44-29-45-47(33)34/h18-19,21-24,29,31,35-36,39,49-50H,3-17,20,25,27-28H2,1-2H3,(H,46,48)(H,51,52)(H2,43,44,45)/t31-,35-,36?,39+,40+,41+/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-[(2-cyanobenzoyl)amino]-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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 812.95 g/mol, XLogP of 6.48, 27 rotatable bonds, 5 hydrogen bond donors, and 13 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-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163259977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).