[(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate

C48H69ClN5O9P — CID 170083639

About [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate

[(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate (PubChem CID 170083639) has the molecular formula C48H69ClN5O9P and a molecular weight of 926.53 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate.

Molecular Properties

• Compound Name: [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate
• PubChem CID: 170083639
• Molecular Formula: C48H69ClN5O9P
• Molecular Weight: 926.53 g/mol
• Exact Mass: 925.45
• IUPAC Name: [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate
• SMILES: CCCCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(OC[C@@H](OC#N)[C@H]1OC(C)(C)O[C@H]1c1ccc2c(N)ncnn12)Oc1ccccc1Cl
• InChI: InChI=1S/C48H69ClN5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-31-57-39(33-56-32-38-25-20-19-21-26-38)34-59-64(55,63-43-28-23-22-27-40(43)49)60-35-44(58-36-50)46-45(61-48(2,3)62-46)41-29-30-42-47(51)52-37-53-54(41)42/h19-23,25-30,37,39,44-46H,4-18,24,31-35H2,1-3H3,(H2,51,52,53)/t39-,44-,45+,46-,64?/m1/s1
• InChIKey: ORNJAJOXXASRQO-LWOOUYOISA-N
• XLogP: 12.11
• TPSA: 170.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.53
LogP ≤ 5	12.11
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate?

The IUPAC name of [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate (CID 170083639) is [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate.

What is the SMILES notation for [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate?

The canonical SMILES for [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate is CCCCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(OC[C@@H](OC#N)[C@H]1OC(C)(C)O[C@H]1c1ccc2c(N)ncnn12)Oc1ccccc1Cl.

What is the InChIKey of [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate?

The InChIKey is ORNJAJOXXASRQO-LWOOUYOISA-N. The full InChI is InChI=1S/C48H69ClN5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-31-57-39(33-56-32-38-25-20-19-21-26-38)34-59-64(55,63-43-28-23-22-27-40(43)49)60-35-44(58-36-50)46-45(61-48(2,3)62-46)41-29-30-42-47(51)52-37-53-54(41)42/h19-23,25-30,37,39,44-46H,4-18,24,31-35H2,1-3H3,(H2,51,52,53)/t39-,44-,45+,46-,64?/m1/s1.

What are the key properties of [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate?

[(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate has a molecular weight of 926.53 g/mol, XLogP of 12.11, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate is sourced from PubChem (CID 170083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).