[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate

C40H59ClN5O8P — CID 174083079

About [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate (PubChem CID 174083079) has the molecular formula C40H59ClN5O8P and a molecular weight of 804.37 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate
• PubChem CID: 174083079
• Molecular Formula: C40H59ClN5O8P
• Molecular Weight: 804.37 g/mol
• Exact Mass: 803.38
• IUPAC Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C40H59ClN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(51-26-30-22-29(25-42)23-31(41)24-30)27-52-55(49,50)54-38-39(2)40(38,48)36(47)35(53-39)33-20-21-34-37(43)44-28-45-46(33)34/h20-24,28,32,35-36,38,47-48H,3-19,26-27H2,1-2H3,(H,49,50)(H2,43,44,45)/t32-,35+,36+,38?,39-,40-/m1/s1
• InChIKey: WMJZNQZOXAHRKF-WPBDHTSNSA-N
• XLogP: 8.51
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.37
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate (CID 174083079) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate?

The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(Cl)cc(C#N)c1.

What is the InChIKey of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate?

The InChIKey is WMJZNQZOXAHRKF-WPBDHTSNSA-N. The full InChI is InChI=1S/C40H59ClN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(51-26-30-22-29(25-42)23-31(41)24-30)27-52-55(49,50)54-38-39(2)40(38,48)36(47)35(53-39)33-20-21-34-37(43)44-28-45-46(33)34/h20-24,28,32,35-36,38,47-48H,3-19,26-27H2,1-2H3,(H,49,50)(H2,43,44,45)/t32-,35+,36+,38?,39-,40-/m1/s1.

What are the key properties of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate?

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate has a molecular weight of 804.37 g/mol, XLogP of 8.51, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate is sourced from PubChem (CID 174083079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).