[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite

C30H52N5O4P — CID 167477807

About [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite

[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite (PubChem CID 167477807) has the molecular formula C30H52N5O4P and a molecular weight of 577.75 g/mol. Its IUPAC name is [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite.

Molecular Properties

• Compound Name: [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite
• PubChem CID: 167477807
• Molecular Formula: C30H52N5O4P
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.38
• IUPAC Name: [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCCOP(O)OCC1(C#N)CCC(c2ccc3n2NCN=C3N)O1
• InChI: InChI=1S/C30H52N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-37-40(36)38-24-30(23-31)21-20-28(39-30)26-18-19-27-29(32)33-25-34-35(26)27/h18-19,28,34,36H,2-17,20-22,24-25H2,1H3,(H2,32,33)
• InChIKey: NIJPVSZGKFIMRK-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite?

The IUPAC name of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite (CID 167477807) is [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite.

What is the SMILES notation for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite?

The canonical SMILES for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite is CCCCCCCCCCCCCCCCCCOP(O)OCC1(C#N)CCC(c2ccc3n2NCN=C3N)O1.

What is the InChIKey of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite?

The InChIKey is NIJPVSZGKFIMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-37-40(36)38-24-30(23-31)21-20-28(39-30)26-18-19-27-29(32)33-25-34-35(26)27/h18-19,28,34,36H,2-17,20-22,24-25H2,1H3,(H2,32,33).

What are the key properties of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite?

[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite has a molecular weight of 577.75 g/mol, XLogP of 7.34, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite is sourced from PubChem (CID 167477807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).