[(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate

C46H61ClFN6O9P — CID 175911197

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

[(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate (PubChem CID 175911197) has the molecular formula C46H61ClFN6O9P and a molecular weight of 927.45 g/mol. Its IUPAC name is [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate.

Molecular Properties

• Compound Name: [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
• PubChem CID: 175911197
• Molecular Formula: C46H61ClFN6O9P
• Molecular Weight: 927.45 g/mol
• Exact Mass: 926.39
• IUPAC Name: [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCC1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)C1O)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C46H61ClFN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-58-29-37(59-28-35-24-34(27-49)25-36(48)26-35)30-60-64(57,63-41-20-17-16-19-38(41)47)61-32-46(31-50)44(56)42(55)43(62-46)39-21-22-40-45(51)52-33-53-54(39)40/h16-17,19-22,24-26,33,37,42-44,55-56H,2-15,18,23,28-30,32H2,1H3,(H2,51,52,53)/t37-,42+,43+,44?,46?,64?/m1/s1
• InChIKey: KOLFIGJTHKSSMU-MXFNHUDBSA-N
• XLogP: 9.72
• TPSA: 216.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.45
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
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 [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate?

The IUPAC name of [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate (CID 175911197) is [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate.

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

The canonical SMILES for [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCC1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)C1O)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1.

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

The InChIKey is KOLFIGJTHKSSMU-MXFNHUDBSA-N. The full InChI is InChI=1S/C46H61ClFN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-58-29-37(59-28-35-24-34(27-49)25-36(48)26-35)30-60-64(57,63-41-20-17-16-19-38(41)47)61-32-46(31-50)44(56)42(55)43(62-46)39-21-22-40-45(51)52-33-53-54(39)40/h16-17,19-22,24-26,33,37,42-44,55-56H,2-15,18,23,28-30,32H2,1H3,(H2,51,52,53)/t37-,42+,43+,44?,46?,64?/m1/s1.

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

[(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate has a molecular weight of 927.45 g/mol, XLogP of 9.72, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate is sourced from PubChem (CID 175911197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).