[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate

C41H62ClN6O10P — CID 167057307

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate (PubChem CID 167057307) has the molecular formula C41H62ClN6O10P and a molecular weight of 865.41 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
• PubChem CID: 167057307
• Molecular Formula: C41H62ClN6O10P
• Molecular Weight: 865.41 g/mol
• Exact Mass: 864.40
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)OCc1cc(C#N)c(Cl)c(OC)c1
• InChI: InChI=1S/C41H62ClN6O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-26-33(55-25-31-22-32(24-43)38(42)36(23-31)53-2)27-57-59(51,52)58-28-37(56-29-44)40(50)39(49)34-19-20-35-41(45)46-30-47-48(34)35/h19-20,22-23,30,33,37,39-40,49-50H,3-18,21,25-28H2,1-2H3,(H,51,52)(H2,45,46,47)/t33-,37-,39+,40-/m1/s1
• InChIKey: JQWVEFRFJBZEPB-VOUIWJDWSA-N
• XLogP: 8.10
• TPSA: 236.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.41
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate (CID 167057307) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)OCc1cc(C#N)c(Cl)c(OC)c1.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The InChIKey is JQWVEFRFJBZEPB-VOUIWJDWSA-N. The full InChI is InChI=1S/C41H62ClN6O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-26-33(55-25-31-22-32(24-43)38(42)36(23-31)53-2)27-57-59(51,52)58-28-37(56-29-44)40(50)39(49)34-19-20-35-41(45)46-30-47-48(34)35/h19-20,22-23,30,33,37,39-40,49-50H,3-18,21,25-28H2,1-2H3,(H,51,52)(H2,45,46,47)/t33-,37-,39+,40-/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate has a molecular weight of 865.41 g/mol, XLogP of 8.10, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate is sourced from PubChem (CID 167057307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).