[(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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate

C40H63N4O9P — CID 170094234

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)-3-octadecoxy-2-phenylmethoxypropyl] 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (PubChem CID 170094234) has the molecular formula C40H63N4O9P and a molecular weight of 774.94 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)-3-octadecoxy-2-phenylmethoxypropyl] 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
• PubChem CID: 170094234
• Molecular Formula: C40H63N4O9P
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.43
• 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccccc1
• InChI: InChI=1S/C40H63N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-49-28-32(50-27-31-22-19-18-20-23-31)29-51-54(47,48)53-36-35-40(36,46)38(45)39(2,52-35)34-25-24-33-37(41)42-30-43-44(33)34/h18-20,22-25,30,32,35-36,38,45-46H,3-17,21,26-29H2,1-2H3,(H,47,48)(H2,41,42,43)/t32-,35-,36?,38+,39+,40+/m1/s1
• InChIKey: FOZZMCOMDQXDJT-VDWJHKHISA-N
• XLogP: 7.40
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-3-octadecoxy-2-phenylmethoxypropyl] 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (CID 170094234) 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)-3-octadecoxy-2-phenylmethoxypropyl] 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)-3-octadecoxy-2-phenylmethoxypropyl] 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccccc1.

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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?

The InChIKey is FOZZMCOMDQXDJT-VDWJHKHISA-N. The full InChI is InChI=1S/C40H63N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-49-28-32(50-27-31-22-19-18-20-23-31)29-51-54(47,48)53-36-35-40(36,46)38(45)39(2,52-35)34-25-24-33-37(41)42-30-43-44(33)34/h18-20,22-25,30,32,35-36,38,45-46H,3-17,21,26-29H2,1-2H3,(H,47,48)(H2,41,42,43)/t32-,35-,36?,38+,39+,40+/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)-3-octadecoxy-2-phenylmethoxypropyl] 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate has a molecular weight of 774.94 g/mol, XLogP of 7.40, 28 rotatable bonds, 4 hydrogen bond donors, and 12 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)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170094234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).