[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate

C42H65FN5O8P — CID 174084015

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

[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate (PubChem CID 174084015) has the molecular formula C42H65FN5O8P and a molecular weight of 817.98 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
• PubChem CID: 174084015
• Molecular Formula: C42H65FN5O8P
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.46
• IUPAC Name: [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C)OC[C@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C42H65FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(53-28-34-24-33(27-44)25-35(43)26-34)29-55-57(51,52)56-30-41(2)40(49)42(50,31-54-41)38-23-22-37-39(45)46-32-47-48(37)38/h22-26,32,36,40,49-50H,3-21,28-31H2,1-2H3,(H,51,52)(H2,45,46,47)/t36-,40-,41-,42+/m1/s1
• InChIKey: VFEBDTSLMGMSPI-YJEWCTRHSA-N
• XLogP: 8.81
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	8.81
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)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate (CID 174084015) is [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C)OC[C@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1cc(F)cc(C#N)c1.

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

The InChIKey is VFEBDTSLMGMSPI-YJEWCTRHSA-N. The full InChI is InChI=1S/C42H65FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(53-28-34-24-33(27-44)25-35(43)26-34)29-55-57(51,52)56-30-41(2)40(49)42(50,31-54-41)38-23-22-37-39(45)46-32-47-48(37)38/h22-26,32,36,40,49-50H,3-21,28-31H2,1-2H3,(H,51,52)(H2,45,46,47)/t36-,40-,41-,42+/m1/s1.

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

[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate has a molecular weight of 817.98 g/mol, XLogP of 8.81, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate is sourced from PubChem (CID 174084015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).