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

C41H64N5O8P — CID 170091266

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

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170091266) has the molecular formula C41H64N5O8P and a molecular weight of 785.96 g/mol. Its IUPAC name is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170091266
• Molecular Formula: C41H64N5O8P
• Molecular Weight: 785.96 g/mol
• Exact Mass: 785.45
• IUPAC Name: [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1ccc(OC)cc1
• InChI: InChI=1S/C41H64N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-50-29-37(51-28-34-19-21-35(49-2)22-20-34)31-53-55(47,48)52-30-36-25-26-41(32-42,54-36)39-24-23-38-40(43)44-33-45-46(38)39/h19-24,33,36-37H,3-18,25-31H2,1-2H3,(H,47,48)(H2,43,44,45)/t36-,37+,41-/m0/s1
• InChIKey: VLEKGTZSCDUSHQ-CLUJHZQSSA-N
• XLogP: 9.22
• TPSA: 172.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.96
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170091266) is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1ccc(OC)cc1.

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

The InChIKey is VLEKGTZSCDUSHQ-CLUJHZQSSA-N. The full InChI is InChI=1S/C41H64N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-50-29-37(51-28-34-19-21-35(49-2)22-20-34)31-53-55(47,48)52-30-36-25-26-41(32-42,54-36)39-24-23-38-40(43)44-33-45-46(38)39/h19-24,33,36-37H,3-18,25-31H2,1-2H3,(H,47,48)(H2,43,44,45)/t36-,37+,41-/m0/s1.

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

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 785.96 g/mol, XLogP of 9.22, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170091266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).