[(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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate

C46H66N9O8P — CID 168831247

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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate (PubChem CID 168831247) has the molecular formula C46H66N9O8P and a molecular weight of 904.06 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate
• PubChem CID: 168831247
• Molecular Formula: C46H66N9O8P
• Molecular Weight: 904.06 g/mol
• Exact Mass: 903.48
• 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC[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)OCc1ccc(-n2cncn2)c(C#N)c1
• InChI: InChI=1S/C46H66N9O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(58-28-35-22-23-38(36(26-35)27-47)54-34-50-32-52-54)29-59-64(56,57)60-31-46(30-48)43-42(61-45(2,3)63-43)41(62-46)39-24-25-40-44(49)51-33-53-55(39)40/h22-26,32-34,37,41-43H,4-21,28-29,31H2,1-3H3,(H,56,57)(H2,49,51,53)/t37-,41+,42+,43+,46-/m1/s1
• InChIKey: NHLNUAYNEZIQFK-YQMVDYFFSA-N
• XLogP: 9.38
• TPSA: 227.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.06
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate (CID 168831247) 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[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)OCc1ccc(-n2cncn2)c(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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate?

The InChIKey is NHLNUAYNEZIQFK-YQMVDYFFSA-N. The full InChI is InChI=1S/C46H66N9O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(58-28-35-22-23-38(36(26-35)27-47)54-34-50-32-52-54)29-59-64(56,57)60-31-46(30-48)43-42(61-45(2,3)63-43)41(62-46)39-24-25-40-44(49)51-33-53-55(39)40/h22-26,32-34,37,41-43H,4-21,28-29,31H2,1-3H3,(H,56,57)(H2,49,51,53)/t37-,41+,42+,43+,46-/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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate has a molecular weight of 904.06 g/mol, XLogP of 9.38, 29 rotatable bonds, 2 hydrogen bond donors, and 16 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 [(2R)-2-[[3-cyano-4-(1,2,4-triazol-1-yl)phenyl]methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 168831247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).