[4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C44H71N6O8P — CID 167477622

About [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167477622) has the molecular formula C44H71N6O8P and a molecular weight of 843.06 g/mol. Its IUPAC name is [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167477622
• Molecular Formula: C44H71N6O8P
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.51
• IUPAC Name: [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C#N)(CCc1ccc2n1NCN=C2N)OC)OCc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C44H71N6O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-54-31-40(55-30-37-21-22-38(29-45)42(28-37)58-36(2)3)32-56-59(51,52)57-34-44(33-46,53-4)26-25-39-23-24-41-43(47)48-35-49-50(39)41/h21-24,28,36,40,49H,5-20,25-27,30-32,34-35H2,1-4H3,(H2,47,48)(H,51,52)
• InChIKey: DWGIBIKLMMLGEB-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 195.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	9.21
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 167477622) is [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C#N)(CCc1ccc2n1NCN=C2N)OC)OCc1ccc(C#N)c(OC(C)C)c1.

What is the InChIKey of [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is DWGIBIKLMMLGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N6O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-54-31-40(55-30-37-21-22-38(29-45)42(28-37)58-36(2)3)32-56-59(51,52)57-34-44(33-46,53-4)26-25-39-23-24-41-43(47)48-35-49-50(39)41/h21-24,28,36,40,49H,5-20,25-27,30-32,34-35H2,1-4H3,(H2,47,48)(H,51,52).

What are the key properties of [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 843.06 g/mol, XLogP of 9.21, 34 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167477622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).