[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate

C40H60N7O9P — CID 167057328

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate (PubChem CID 167057328) has the molecular formula C40H60N7O9P and a molecular weight of 813.93 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
• PubChem CID: 167057328
• Molecular Formula: C40H60N7O9P
• Molecular Weight: 813.93 g/mol
• Exact Mass: 813.42
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)NC(=O)c1ccccc1C#N
• InChI: InChI=1S/C40H60N7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-53-26-32(46-40(50)33-21-18-17-20-31(33)25-41)27-55-57(51,52)56-28-36(54-29-42)38(49)37(48)34-22-23-35-39(43)44-30-45-47(34)35/h17-18,20-23,30,32,36-38,48-49H,2-16,19,24,26-28H2,1H3,(H,46,50)(H,51,52)(H2,43,44,45)/t32-,36-,37+,38-/m1/s1
• InChIKey: GIFUYOHJSGZJPG-VQSITJFTSA-N
• XLogP: 6.65
• TPSA: 247.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.93
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate (CID 167057328) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)NC(=O)c1ccccc1C#N.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The InChIKey is GIFUYOHJSGZJPG-VQSITJFTSA-N. The full InChI is InChI=1S/C40H60N7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-53-26-32(46-40(50)33-21-18-17-20-31(33)25-41)27-55-57(51,52)56-28-36(54-29-42)38(49)37(48)34-22-23-35-39(43)44-30-45-47(34)35/h17-18,20-23,30,32,36-38,48-49H,2-16,19,24,26-28H2,1H3,(H,46,50)(H,51,52)(H2,43,44,45)/t32-,36-,37+,38-/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate has a molecular weight of 813.93 g/mol, XLogP of 6.65, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate is sourced from PubChem (CID 167057328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).