[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C41H64ClFN5O9P — CID 170094447

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170094447) has the molecular formula C41H64ClFN5O9P and a molecular weight of 856.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170094447
• Molecular Formula: C41H64ClFN5O9P
• Molecular Weight: 856.41 g/mol
• Exact Mass: 855.41
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C41H64ClFN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-26-32(54-25-31-19-20-34(43)33(42)24-31)27-55-58(51,52)56-28-36-38(49)39(50)41(57-36,29-45-2)37-22-21-35-40(44)46-30-47-48(35)37/h19-22,24,29-30,32,36,38-39,49-50H,3-18,23,25-28H2,1-2H3,(H,51,52)(H2,44,46,47)/b45-29+/t32-,36-,38-,39-,41+/m1/s1
• InChIKey: XNPVTUXQOMJTSU-GGKYUHCASA-N
• XLogP: 8.12
• TPSA: 192.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.41
LogP ≤ 5	8.12
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170094447) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(Cl)c1.

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

The InChIKey is XNPVTUXQOMJTSU-GGKYUHCASA-N. The full InChI is InChI=1S/C41H64ClFN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-26-32(54-25-31-19-20-34(43)33(42)24-31)27-55-58(51,52)56-28-36-38(49)39(50)41(57-36,29-45-2)37-22-21-35-40(44)46-30-47-48(35)37/h19-22,24,29-30,32,36,38-39,49-50H,3-18,23,25-28H2,1-2H3,(H,51,52)(H2,44,46,47)/b45-29+/t32-,36-,38-,39-,41+/m1/s1.

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 856.41 g/mol, XLogP of 8.12, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170094447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).