[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(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

C40H56FN4O9P — CID 170088550

About [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(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-pentadecoxypropyl] [(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 170088550) has the molecular formula C40H56FN4O9P and a molecular weight of 786.88 g/mol. Its IUPAC name is [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(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-pentadecoxypropyl] [(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: 170088550
• Molecular Formula: C40H56FN4O9P
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.38
• IUPAC Name: [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(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](COCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C40H56FN4O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-50-26-34(51-25-32-21-31(24-42)22-33(41)23-32)27-52-55(48,49)53-28-36-38(46)39(47)40(5-2,54-36)37-19-18-35-30(3)43-29-44-45(35)37/h2,18-19,21-23,29,34,36,38-39,46-47H,4,6-17,20,25-28H2,1,3H3,(H,48,49)/t34-,36-,38-,39-,40+/m1/s1
• InChIKey: JGJBHEGDZCGHSU-PPXOGGBHSA-N
• XLogP: 6.82
• TPSA: 177.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	6.82
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-pentadecoxypropyl] [(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-pentadecoxypropyl] [(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 170088550) is [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(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-pentadecoxypropyl] [(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-pentadecoxypropyl] [(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](COCCCCCCCCCCCCCCC)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-pentadecoxypropyl] [(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 JGJBHEGDZCGHSU-PPXOGGBHSA-N. The full InChI is InChI=1S/C40H56FN4O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-50-26-34(51-25-32-21-31(24-42)22-33(41)23-32)27-52-55(48,49)53-28-36-38(46)39(47)40(5-2,54-36)37-19-18-35-30(3)43-29-44-45(35)37/h2,18-19,21-23,29,34,36,38-39,46-47H,4,6-17,20,25-28H2,1,3H3,(H,48,49)/t34-,36-,38-,39-,40+/m1/s1.

What are the key properties of [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(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-pentadecoxypropyl] [(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 786.88 g/mol, XLogP of 6.82, 26 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-pentadecoxypropyl] [(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 170088550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).