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

C41H64N5O8P — CID 167002441

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

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167002441) has the molecular formula C41H64N5O8P and a molecular weight of 785.96 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167002441
• Molecular Formula: C41H64N5O8P
• Molecular Weight: 785.96 g/mol
• Exact Mass: 785.45
• IUPAC Name: [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)C[C@@H]1O)OCc1ccc(C)cc1
• InChI: InChI=1S/C41H64N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-50-28-35(51-27-34-21-19-33(2)20-22-34)29-52-55(48,49)53-30-38-37(47)26-41(31-42,54-38)39-24-23-36-40(43)44-32-45-46(36)39/h19-24,32,35,37-38,47H,3-18,25-30H2,1-2H3,(H,48,49)(H2,43,44,45)/t35-,37+,38-,41+/m1/s1
• InChIKey: ZUGYRBZILMNPTR-XFWQXSPNSA-N
• XLogP: 8.49
• TPSA: 183.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.96
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
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 [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 167002441) is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

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

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

The InChIKey is ZUGYRBZILMNPTR-XFWQXSPNSA-N. The full InChI is InChI=1S/C41H64N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-50-28-35(51-27-34-21-19-33(2)20-22-34)29-52-55(48,49)53-30-38-37(47)26-41(31-42,54-38)39-24-23-36-40(43)44-32-45-46(36)39/h19-24,32,35,37-38,47H,3-18,25-30H2,1-2H3,(H,48,49)(H2,43,44,45)/t35-,37+,38-,41+/m1/s1.

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

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 785.96 g/mol, XLogP of 8.49, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).