[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite

C42H63N8O6P — CID 167477739

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite (PubChem CID 167477739) has the molecular formula C42H63N8O6P and a molecular weight of 806.99 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite
• PubChem CID: 167477739
• Molecular Formula: C42H63N8O6P
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.46
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)c(-n2cncn2)c1
• InChI: InChI=1S/C42H63N8O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-52-28-37(53-27-34-18-19-35(26-43)40(25-34)49-33-45-31-47-49)30-55-57(51)54-29-36-20-23-41(56-36)38-21-22-39-42(44)46-32-48-50(38)39/h18-19,21-22,25,31-33,36-37,41,51H,2-17,20,23-24,27-30H2,1H3,(H2,44,46,48)
• InChIKey: GHDLGYUEPDSILL-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 177.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite (CID 167477739) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite is CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)c(-n2cncn2)c1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite?

The InChIKey is GHDLGYUEPDSILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N8O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-52-28-37(53-27-34-18-19-35(26-43)40(25-34)49-33-45-31-47-49)30-55-57(51)54-29-36-20-23-41(56-36)38-21-22-39-42(44)46-32-48-50(38)39/h18-19,21-22,25,31-33,36-37,41,51H,2-17,20,23-24,27-30H2,1H3,(H2,44,46,48).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite has a molecular weight of 806.99 g/mol, XLogP of 9.10, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite is sourced from PubChem (CID 167477739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).