[(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C42H61N6O9P — CID 174043574

About [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 174043574) has the molecular formula C42H61N6O9P and a molecular weight of 824.96 g/mol. Its IUPAC name is [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 174043574
• Molecular Formula: C42H61N6O9P
• Molecular Weight: 824.96 g/mol
• Exact Mass: 824.42
• IUPAC Name: [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1C2C(O)[C@H](c3ccc4c(N)ncnn34)O[C@]12C#N)OCc1ccc(C#N)c(OC)c1
• InChI: InChI=1S/C42H61N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-27-33(54-26-31-19-20-32(25-43)36(24-31)52-2)28-55-58(50,51)57-40-37-38(49)39(56-42(37,40)29-44)34-21-22-35-41(45)46-30-47-48(34)35/h19-22,24,30,33,37-40,49H,3-18,23,26-28H2,1-2H3,(H,50,51)(H2,45,46,47)/t33-,37?,38?,39+,40?,42+/m1/s1
• InChIKey: CMJHIDFKJZPSLY-NQJAVSIZSA-N
• XLogP: 7.88
• TPSA: 216.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.96
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
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 [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 174043574) is [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1C2C(O)[C@H](c3ccc4c(N)ncnn34)O[C@]12C#N)OCc1ccc(C#N)c(OC)c1.

What is the InChIKey of [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is CMJHIDFKJZPSLY-NQJAVSIZSA-N. The full InChI is InChI=1S/C42H61N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-27-33(54-26-31-19-20-32(25-43)36(24-31)52-2)28-55-58(50,51)57-40-37-38(49)39(56-42(37,40)29-44)34-21-22-35-41(45)46-30-47-48(34)35/h19-22,24,30,33,37-40,49H,3-18,23,26-28H2,1-2H3,(H,50,51)(H2,45,46,47)/t33-,37?,38?,39+,40?,42+/m1/s1.

What are the key properties of [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 824.96 g/mol, XLogP of 7.88, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174043574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).