[(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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate

C44H65N4O9P — CID 170242094

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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170242094) has the molecular formula C44H65N4O9P and a molecular weight of 825.00 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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170242094
• Molecular Formula: C44H65N4O9P
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.45
• 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-(naphthalen-2-ylmethoxy)-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)OCc1ccc2ccccc2c1
• InChI: InChI=1S/C44H65N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-53-30-36(54-29-33-23-24-34-21-18-19-22-35(34)28-33)31-55-58(51,52)57-40-39-44(40,50)42(49)43(2,56-39)38-26-25-37-41(45)46-32-47-48(37)38/h18-19,21-26,28,32,36,39-40,42,49-50H,3-17,20,27,29-31H2,1-2H3,(H,51,52)(H2,45,46,47)/t36-,39-,40?,42+,43+,44+/m1/s1
• InChIKey: NFWMXWUMRRJVGI-MQMIPUHLSA-N
• XLogP: 8.55
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.00
LogP ≤ 5	8.55
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)-2-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 170242094) 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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-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)OCc1ccc2ccccc2c1.

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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is NFWMXWUMRRJVGI-MQMIPUHLSA-N. The full InChI is InChI=1S/C44H65N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-53-30-36(54-29-33-23-24-34-21-18-19-22-35(34)28-33)31-55-58(51,52)57-40-39-44(40,50)42(49)43(2,56-39)38-26-25-37-41(45)46-32-47-48(37)38/h18-19,21-26,28,32,36,39-40,42,49-50H,3-17,20,27,29-31H2,1-2H3,(H,51,52)(H2,45,46,47)/t36-,39-,40?,42+,43+,44+/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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 825.00 g/mol, XLogP of 8.55, 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)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170242094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).