[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate

C46H59ClFN6O9P — CID 171571851

About [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate (PubChem CID 171571851) has the molecular formula C46H59ClFN6O9P and a molecular weight of 925.44 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate
• PubChem CID: 171571851
• Molecular Formula: C46H59ClFN6O9P
• Molecular Weight: 925.44 g/mol
• Exact Mass: 924.38
• IUPAC Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate
• SMILES: CCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)OCc1ccc(C#N)cc1F
• InChI: InChI=1S/C46H59ClFN6O9P/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-56-28-35(57-27-34-21-20-33(26-49)25-37(34)48)29-58-64(55,63-40-19-16-15-18-36(40)47)59-31-46(30-50)43-42(60-45(2,3)62-43)41(61-46)38-22-23-39-44(51)52-32-53-54(38)39/h15-16,18-23,25,32,35,41-43H,4-14,17,24,27-29,31H2,1-3H3,(H2,51,52,53)/t35-,41+,42+,43+,46-,64?/m1/s1
• InChIKey: ZUCVAEDIAUWJTR-GWXFDFCGSA-N
• XLogP: 10.35
• TPSA: 194.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.44
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
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 [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate?

The IUPAC name of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate (CID 171571851) is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate.

What is the SMILES notation for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate?

The canonical SMILES for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate is CCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)OCc1ccc(C#N)cc1F.

What is the InChIKey of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate?

The InChIKey is ZUCVAEDIAUWJTR-GWXFDFCGSA-N. The full InChI is InChI=1S/C46H59ClFN6O9P/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-56-28-35(57-27-34-21-20-33(26-49)25-37(34)48)29-58-64(55,63-40-19-16-15-18-36(40)47)59-31-46(30-50)43-42(60-45(2,3)62-43)41(61-46)38-22-23-39-44(51)52-32-53-54(38)39/h15-16,18-23,25,32,35,41-43H,4-14,17,24,27-29,31H2,1-3H3,(H2,51,52,53)/t35-,41+,42+,43+,46-,64?/m1/s1.

What are the key properties of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate?

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate has a molecular weight of 925.44 g/mol, XLogP of 10.35, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate is sourced from PubChem (CID 171571851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).