[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate

C51H70ClN6O11P — CID 163260180

About [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate

[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate (PubChem CID 163260180) has the molecular formula C51H70ClN6O11P and a molecular weight of 1009.58 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate
• PubChem CID: 163260180
• Molecular Formula: C51H70ClN6O11P
• Molecular Weight: 1009.58 g/mol
• Exact Mass: 1008.45
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)Oc1cc(OC)c(C#N)c(OC)c1
• InChI: InChI=1S/C51H70ClN6O11P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-62-32-38(65-37-29-43(60-4)39(31-53)44(30-37)61-5)33-63-70(59,69-42-25-22-21-24-40(42)52)64-34-45-47-48(68-50(2,3)67-47)51(35-54,66-45)46-27-26-41-49(55)56-36-57-58(41)46/h21-22,24-27,29-30,36,38,45,47-48H,6-20,23,28,32-34H2,1-5H3,(H2,55,56,57)/t38-,45-,47-,48-,51+,70?/m1/s1
• InChIKey: CSPPJUMNFRLRIK-XMKCIGGNSA-N
• XLogP: 11.44
• TPSA: 213.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.58
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate (CID 163260180) is [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)Oc1cc(OC)c(C#N)c(OC)c1.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate?

The InChIKey is CSPPJUMNFRLRIK-XMKCIGGNSA-N. The full InChI is InChI=1S/C51H70ClN6O11P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-62-32-38(65-37-29-43(60-4)39(31-53)44(30-37)61-5)33-63-70(59,69-42-25-22-21-24-40(42)52)64-34-45-47-48(68-50(2,3)67-47)51(35-54,66-45)46-27-26-41-49(55)56-36-57-58(41)46/h21-22,24-27,29-30,36,38,45,47-48H,6-20,23,28,32-34H2,1-5H3,(H2,55,56,57)/t38-,45-,47-,48-,51+,70?/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate?

[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate has a molecular weight of 1009.58 g/mol, XLogP of 11.44, 32 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 163260180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).