[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate

C43H65N4O8P — CID 174082896

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate (PubChem CID 174082896) has the molecular formula C43H65N4O8P and a molecular weight of 796.99 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate
• PubChem CID: 174082896
• Molecular Formula: C43H65N4O8P
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.45
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc2ccccc2c1
• InChI: InChI=1S/C43H65N4O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36(52-29-33-24-25-34-21-19-20-22-35(34)28-33)30-53-56(50,51)54-31-43(2)41(49)39(48)40(55-43)37-26-27-38-42(44)45-32-46-47(37)38/h19-22,24-28,32,36,39-41,48-49H,3-18,23,29-31H2,1-2H3,(H,50,51)(H2,44,45,46)/t36-,39-,40-,41-,43+/m0/s1
• InChIKey: DIBOFWMDEBPVEM-ZEKZBHHKSA-N
• XLogP: 9.39
• TPSA: 170.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate (CID 174082896) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc2ccccc2c1.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate?

The InChIKey is DIBOFWMDEBPVEM-ZEKZBHHKSA-N. The full InChI is InChI=1S/C43H65N4O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36(52-29-33-24-25-34-21-19-20-22-35(34)28-33)30-53-56(50,51)54-31-43(2)41(49)39(48)40(55-43)37-26-27-38-42(44)45-32-46-47(37)38/h19-22,24-28,32,36,39-41,48-49H,3-18,23,29-31H2,1-2H3,(H,50,51)(H2,44,45,46)/t36-,39-,40-,41-,43+/m0/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate has a molecular weight of 796.99 g/mol, XLogP of 9.39, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate is sourced from PubChem (CID 174082896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).