[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C39H58N7O7P — CID 167002128

About [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167002128) has the molecular formula C39H58N7O7P and a molecular weight of 767.91 g/mol. Its IUPAC name is [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167002128
• Molecular Formula: C39H58N7O7P
• Molecular Weight: 767.91 g/mol
• Exact Mass: 767.41
• IUPAC Name: [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)cn1
• InChI: InChI=1S/C39H58N7O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-49-28-34(50-27-33-19-18-32(25-40)26-43-33)29-51-54(47,48)53-37-22-23-39(30-41,52-37)36-21-20-35-38(42)44-31-45-46(35)36/h18-21,26,31,34,37H,2-17,22-24,27-29H2,1H3,(H,47,48)(H2,42,44,45)/t34-,37-,39+/m1/s1
• InChIKey: RKRSXJLNHXZREO-FVYRSTDFSA-N
• XLogP: 8.43
• TPSA: 200.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.91
LogP ≤ 5	8.43
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 [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 167002128) is [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)cn1.

What is the InChIKey of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is RKRSXJLNHXZREO-FVYRSTDFSA-N. The full InChI is InChI=1S/C39H58N7O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-49-28-34(50-27-33-19-18-32(25-40)26-43-33)29-51-54(47,48)53-37-22-23-39(30-41,52-37)36-21-20-35-38(42)44-31-45-46(35)36/h18-21,26,31,34,37H,2-17,22-24,27-29H2,1H3,(H,47,48)(H2,42,44,45)/t34-,37-,39+/m1/s1.

What are the key properties of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 767.91 g/mol, XLogP of 8.43, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).