[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate

C40H56N7O9P — CID 166596438

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate (PubChem CID 166596438) has the molecular formula C40H56N7O9P and a molecular weight of 809.90 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate
• PubChem CID: 166596438
• Molecular Formula: C40H56N7O9P
• Molecular Weight: 809.90 g/mol
• Exact Mass: 809.39
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1c(C#N)cc(C)cc1C#N
• InChI: InChI=1S/C40H56N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-52-24-32(55-37-30(22-41)20-29(2)21-31(37)23-42)25-53-57(50,51)54-26-34-36(48)38(49)40(27-43,56-34)35-18-17-33-39(44)45-28-46-47(33)35/h17-18,20-21,28,32,34,36,38,48-49H,3-16,19,24-26H2,1-2H3,(H,50,51)(H2,44,45,46)/t32-,34+,36+,38+,40-/m0/s1
• InChIKey: MEXLTGMSIPHMSL-PWCRBCFQSA-N
• XLogP: 6.28
• TPSA: 251.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate (CID 166596438) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1c(C#N)cc(C)cc1C#N.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate?

The InChIKey is MEXLTGMSIPHMSL-PWCRBCFQSA-N. The full InChI is InChI=1S/C40H56N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-52-24-32(55-37-30(22-41)20-29(2)21-31(37)23-42)25-53-57(50,51)54-26-34-36(48)38(49)40(27-43,56-34)35-18-17-33-39(44)45-28-46-47(33)35/h17-18,20-21,28,32,34,36,38,48-49H,3-16,19,24-26H2,1-2H3,(H,50,51)(H2,44,45,46)/t32-,34+,36+,38+,40-/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate has a molecular weight of 809.90 g/mol, XLogP of 6.28, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 166596438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).