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

C42H65FN5O8P — CID 167002110

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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate (PubChem CID 167002110) has the molecular formula C42H65FN5O8P and a molecular weight of 817.98 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate
• PubChem CID: 167002110
• Molecular Formula: C42H65FN5O8P
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.46
• 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](CCc1cc(F)cc(C#N)c1)COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H65FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-28-33(20-19-32-24-34(27-44)26-35(43)25-32)29-54-57(51,52)55-30-37-39(49)40(50)42(2,56-37)38-22-21-36-41(45)46-31-47-48(36)38/h21-22,24-26,31,33,37,39-40,49-50H,3-20,23,28-30H2,1-2H3,(H,51,52)(H2,45,46,47)/t33-,37-,39-,40-,42+/m1/s1
• InChIKey: RWSHESDJPNYGMK-ALAQOTJRSA-N
• XLogP: 8.32
• 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	8.32
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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate (CID 167002110) 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](CCc1cc(F)cc(C#N)c1)COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate?

The InChIKey is RWSHESDJPNYGMK-ALAQOTJRSA-N. The full InChI is InChI=1S/C42H65FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-28-33(20-19-32-24-34(27-44)26-35(43)25-32)29-54-57(51,52)55-30-37-39(49)40(50)42(2,56-37)38-22-21-36-41(45)46-31-47-48(36)38/h21-22,24-26,31,33,37,39-40,49-50H,3-20,23,28-30H2,1-2H3,(H,51,52)(H2,45,46,47)/t33-,37-,39-,40-,42+/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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate has a molecular weight of 817.98 g/mol, XLogP of 8.32, 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 [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate is sourced from PubChem (CID 167002110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).