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

C42H60N7O9P — CID 164764629

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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 164764629) has the molecular formula C42H60N7O9P and a molecular weight of 837.96 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 164764629
• Molecular Formula: C42H60N7O9P
• Molecular Weight: 837.96 g/mol
• Exact Mass: 837.42
• 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: [C-]#[N+]c1cc(C)cc(C#N)c1O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H60N7O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-54-26-33(57-39-32(25-43)23-31(2)24-34(39)46-3)27-55-59(52,53)56-28-36-38(50)40(51)42(29-44,58-36)37-21-20-35-41(45)47-30-48-49(35)37/h20-21,23-24,30,33,36,38,40,50-51H,4-19,22,26-28H2,1-2H3,(H,52,53)(H2,45,47,48)/t33-,36-,38-,40-,42+/m1/s1
• InChIKey: VJOYKDCWJCVDEM-NOSCHIGRSA-N
• XLogP: 7.74
• TPSA: 232.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 164764629) 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate is [C-]#[N+]c1cc(C)cc(C#N)c1O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is VJOYKDCWJCVDEM-NOSCHIGRSA-N. The full InChI is InChI=1S/C42H60N7O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-54-26-33(57-39-32(25-43)23-31(2)24-34(39)46-3)27-55-59(52,53)56-28-36-38(50)40(51)42(29-44,58-36)37-21-20-35-41(45)47-30-48-49(35)37/h20-21,23-24,30,33,36,38,40,50-51H,4-19,22,26-28H2,1-2H3,(H,52,53)(H2,45,47,48)/t33-,36-,38-,40-,42+/m1/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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 837.96 g/mol, XLogP of 7.74, 28 rotatable bonds, 4 hydrogen bond donors, and 14 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 [(2R)-2-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164764629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).