[(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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate

C43H62FN6O8P — CID 168831242

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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate (PubChem CID 168831242) has the molecular formula C43H62FN6O8P and a molecular weight of 840.97 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate
• PubChem CID: 168831242
• Molecular Formula: C43H62FN6O8P
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.44
• 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C43H62FN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(53-27-33-23-32(26-45)24-34(44)25-33)28-54-59(51,52)55-30-43(29-46)40-39(56-42(2,3)58-40)38(57-43)36-21-22-37-41(47)48-31-49-50(36)37/h21-25,31,35,38-40H,4-20,27-28,30H2,1-3H3,(H,51,52)(H2,47,48,49)/t35-,38-,39-,40-,43+/m0/s1
• InChIKey: LZCOQXSEAHRHTA-LKKNHGQBSA-N
• XLogP: 9.55
• TPSA: 196.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate (CID 168831242) 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1cc(F)cc(C#N)c1.

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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate?

The InChIKey is LZCOQXSEAHRHTA-LKKNHGQBSA-N. The full InChI is InChI=1S/C43H62FN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(53-27-33-23-32(26-45)24-34(44)25-33)28-54-59(51,52)55-30-43(29-46)40-39(56-42(2,3)58-40)38(57-43)36-21-22-37-41(47)48-31-49-50(36)37/h21-25,31,35,38-40H,4-20,27-28,30H2,1-3H3,(H,51,52)(H2,47,48,49)/t35-,38-,39-,40-,43+/m0/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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate has a molecular weight of 840.97 g/mol, XLogP of 9.55, 27 rotatable bonds, 2 hydrogen bond donors, and 13 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate is sourced from PubChem (CID 168831242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).