[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate

C40H61N6O9P — CID 174005932

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate (PubChem CID 174005932) has the molecular formula C40H61N6O9P and a molecular weight of 800.94 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate
• PubChem CID: 174005932
• Molecular Formula: C40H61N6O9P
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.42
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C40H61N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-52-26-32(45-25-31-20-17-18-21-33(31)40(45)49)27-54-56(50,51)55-28-36(53-29-41)38(48)37(47)34-22-23-35-39(42)43-30-44-46(34)35/h17-18,20-23,30,32,36-38,47-48H,2-16,19,24-28H2,1H3,(H,50,51)(H2,42,43,44)/t32?,36-,37+,38-/m1/s1
• InChIKey: UZWHPLCAIQNRDY-PGZYMQNXSA-N
• XLogP: 7.01
• TPSA: 214.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate (CID 174005932) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)N1Cc2ccccc2C1=O.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate?

The InChIKey is UZWHPLCAIQNRDY-PGZYMQNXSA-N. The full InChI is InChI=1S/C40H61N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-52-26-32(45-25-31-20-17-18-21-33(31)40(45)49)27-54-56(50,51)55-28-36(53-29-41)38(48)37(47)34-22-23-35-39(42)43-30-44-46(34)35/h17-18,20-23,30,32,36-38,47-48H,2-16,19,24-28H2,1H3,(H,50,51)(H2,42,43,44)/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)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate has a molecular weight of 800.94 g/mol, XLogP of 7.01, 30 rotatable bonds, 4 hydrogen bond donors, and 13 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)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate is sourced from PubChem (CID 174005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).