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

C39H61N6O9P — CID 174084032

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 174084032) has the molecular formula C39H61N6O9P and a molecular weight of 788.92 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 174084032
• Molecular Formula: C39H61N6O9P
• Molecular Weight: 788.92 g/mol
• Exact Mass: 788.42
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cncc(C#N)c1
• InChI: InChI=1S/C39H61N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-50-26-32(51-25-31-21-30(22-40)23-42-24-31)27-52-55(48,49)53-28-35-36(46)37(47)38(54-35)33-18-19-34-39(41)43-29-44-45(33)34/h18-19,21,23-24,29,32,35-38,46-47H,2-17,20,25-28H2,1H3,(H,48,49)(H2,41,43,44)/t32-,35-,36-,37-,38+/m1/s1
• InChIKey: CQEYROFVZJDVQX-NMSYCZRQSA-N
• XLogP: 6.74
• TPSA: 216.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.92
LogP ≤ 5	6.74
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 174084032) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cncc(C#N)c1.

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

The InChIKey is CQEYROFVZJDVQX-NMSYCZRQSA-N. The full InChI is InChI=1S/C39H61N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-50-26-32(51-25-31-21-30(22-40)23-42-24-31)27-52-55(48,49)53-28-35-36(46)37(47)38(54-35)33-18-19-34-39(41)43-29-44-45(33)34/h18-19,21,23-24,29,32,35-38,46-47H,2-17,20,25-28H2,1H3,(H,48,49)(H2,41,43,44)/t32-,35-,36-,37-,38+/m1/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 788.92 g/mol, XLogP of 6.74, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174084032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).