[(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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate

C49H65Cl2N6O8P — CID 168831368

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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate (PubChem CID 168831368) has the molecular formula C49H65Cl2N6O8P and a molecular weight of 967.97 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 [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate
• PubChem CID: 168831368
• Molecular Formula: C49H65Cl2N6O8P
• Molecular Weight: 967.97 g/mol
• Exact Mass: 966.40
• 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate
• SMILES: CCCCCCCCCCCCCCCCCC[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)OCc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C49H65Cl2N6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39(59-31-37-27-36(30-52)28-38(50)29-37)32-60-66(58,65-43-24-21-20-23-40(43)51)61-34-49(33-53)46-45(62-48(2,3)64-46)44(63-49)41-25-26-42-47(54)55-35-56-57(41)42/h20-21,23-29,35,39,44-46H,4-19,22,31-32,34H2,1-3H3,(H2,54,55,56)/t39-,44+,45+,46+,49-,66?/m1/s1
• InChIKey: BPJMGZXZXDZENU-CKPVONPMSA-N
• XLogP: 12.80
• TPSA: 185.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.97
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate (CID 168831368) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate is CCCCCCCCCCCCCCCCCC[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)OCc1cc(Cl)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 [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate?

The InChIKey is BPJMGZXZXDZENU-CKPVONPMSA-N. The full InChI is InChI=1S/C49H65Cl2N6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39(59-31-37-27-36(30-52)28-38(50)29-37)32-60-66(58,65-43-24-21-20-23-40(43)51)61-34-49(33-53)46-45(62-48(2,3)64-46)44(63-49)41-25-26-42-47(54)55-35-56-57(41)42/h20-21,23-29,35,39,44-46H,4-19,22,31-32,34H2,1-3H3,(H2,54,55,56)/t39-,44+,45+,46+,49-,66?/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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate has a molecular weight of 967.97 g/mol, XLogP of 12.80, 29 rotatable bonds, 1 hydrogen bond donors, and 14 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-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate is sourced from PubChem (CID 168831368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).