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

C40H65N4O9P — CID 170089975

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate (PubChem CID 170089975) has the molecular formula C40H65N4O9P and a molecular weight of 776.95 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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) 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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
• PubChem CID: 170089975
• Molecular Formula: C40H65N4O9P
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.45
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1
• InChI: InChI=1S/C40H65N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-49-28-33(50-27-32-22-19-18-20-23-32)29-51-54(47,48)52-30-35-37(45)38(46)40(2,53-35)36-25-24-34-39(41)42-31-43-44(34)36/h18-20,22-25,31,33,35,37-38,45-46H,3-17,21,26-30H2,1-2H3,(H,47,48)(H2,41,42,43)/t33?,35-,37-,38-,40+/m1/s1
• InChIKey: DWYYSGHFXBJUSW-MCOTZVDHSA-N
• XLogP: 7.64
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	7.64
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 [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) 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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate (CID 170089975) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) 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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) 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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1.

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

The InChIKey is DWYYSGHFXBJUSW-MCOTZVDHSA-N. The full InChI is InChI=1S/C40H65N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-49-28-33(50-27-32-22-19-18-20-23-32)29-51-54(47,48)52-30-35-37(45)38(46)40(2,53-35)36-25-24-34-39(41)42-31-43-44(34)36/h18-20,22-25,31,33,35,37-38,45-46H,3-17,21,26-30H2,1-2H3,(H,47,48)(H2,41,42,43)/t33?,35-,37-,38-,40+/m1/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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate has a molecular weight of 776.95 g/mol, XLogP of 7.64, 29 rotatable bonds, 4 hydrogen bond donors, and 12 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-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate is sourced from PubChem (CID 170089975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).