[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate

C40H58FN6O8P — CID 167002130

About [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate (PubChem CID 167002130) has the molecular formula C40H58FN6O8P and a molecular weight of 800.91 g/mol. Its IUPAC name is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate.

Molecular Properties

• Compound Name: [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
• PubChem CID: 167002130
• Molecular Formula: C40H58FN6O8P
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.40
• IUPAC Name: [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C40H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-51-27-36(52-26-33-21-32(25-42)22-34(41)23-33)28-54-56(49,50)55-29-39(53-30-43)38(48)24-35-18-19-37-40(44)45-31-46-47(35)37/h9-10,18-19,21-23,31,36,38-39,48H,2-8,11-17,20,24,26-29H2,1H3,(H,49,50)(H2,44,45,46)/b10-9-/t36-,38+,39-/m1/s1
• InChIKey: GIOAUCVLWWFFEZ-YAUNSDMMSA-N
• XLogP: 7.87
• TPSA: 207.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?

The IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate (CID 167002130) is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate.

What is the SMILES notation for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?

The canonical SMILES for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?

The InChIKey is GIOAUCVLWWFFEZ-YAUNSDMMSA-N. The full InChI is InChI=1S/C40H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-51-27-36(52-26-33-21-32(25-42)22-34(41)23-33)28-54-56(49,50)55-29-39(53-30-43)38(48)24-35-18-19-37-40(44)45-31-46-47(35)37/h9-10,18-19,21-23,31,36,38-39,48H,2-8,11-17,20,24,26-29H2,1H3,(H,49,50)(H2,44,45,46)/b10-9-/t36-,38+,39-/m1/s1.

What are the key properties of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate has a molecular weight of 800.91 g/mol, XLogP of 7.87, 31 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate is sourced from PubChem (CID 167002130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).