[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile

C41H64N7O7P — CID 167478026

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile (PubChem CID 167478026) has the molecular formula C41H64N7O7P and a molecular weight of 797.98 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile
• PubChem CID: 167478026
• Molecular Formula: C41H64N7O7P
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.46
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1.COCc1ccc(C#N)cn1
• InChI: InChI=1S/C33H56N5O6P.C8H8N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-41-24-18-25-42-45(39,40)43-27-33(26-34)22-21-31(44-33)29-19-20-30-32(35)36-28-37-38(29)30;1-11-6-8-3-2-7(4-9)5-10-8/h19-20,28,31H,2-18,21-25,27H2,1H3,(H,39,40)(H2,35,36,37);2-3,5H,6H2,1H3
• InChIKey: VBIYYPZRSMRFPV-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 200.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
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 [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile (CID 167478026) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile is CCCCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1.COCc1ccc(C#N)cn1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile?

The InChIKey is VBIYYPZRSMRFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N5O6P.C8H8N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-41-24-18-25-42-45(39,40)43-27-33(26-34)22-21-31(44-33)29-19-20-30-32(35)36-28-37-38(29)30;1-11-6-8-3-2-7(4-9)5-10-8/h19-20,28,31H,2-18,21-25,27H2,1H3,(H,39,40)(H2,35,36,37);2-3,5H,6H2,1H3.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile has a molecular weight of 797.98 g/mol, XLogP of 9.33, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 167478026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).