[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate

C44H64FN4O9P — CID 170088561

About [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170088561) has the molecular formula C44H64FN4O9P and a molecular weight of 842.99 g/mol. Its IUPAC name is [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170088561
• Molecular Formula: C44H64FN4O9P
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.44
• IUPAC Name: [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: C#C[C@@]1(c2ccc3c(C)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C44H64FN4O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-54-30-38(55-29-36-25-35(28-46)26-37(45)27-36)31-56-59(52,53)57-32-40-42(50)43(51)44(5-2,58-40)41-23-22-39-34(3)47-33-48-49(39)41/h2,22-23,25-27,33,38,40,42-43,50-51H,4,6-21,24,29-32H2,1,3H3,(H,52,53)/t38-,40-,42-,43-,44+/m1/s1
• InChIKey: MPHDTACLIKPCPA-XRFHVTGZSA-N
• XLogP: 8.38
• TPSA: 177.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	8.38
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 170088561) is [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate is C#C[C@@]1(c2ccc3c(C)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is MPHDTACLIKPCPA-XRFHVTGZSA-N. The full InChI is InChI=1S/C44H64FN4O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-54-30-38(55-29-36-25-35(28-46)26-37(45)27-36)31-56-59(52,53)57-32-40-42(50)43(51)44(5-2,58-40)41-23-22-39-34(3)47-33-48-49(39)41/h2,22-23,25-27,33,38,40,42-43,50-51H,4,6-21,24,29-32H2,1,3H3,(H,52,53)/t38-,40-,42-,43-,44+/m1/s1.

What are the key properties of [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 842.99 g/mol, XLogP of 8.38, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170088561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).