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

C42H63FN5O9P — CID 170090333

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

[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate (PubChem CID 170090333) has the molecular formula C42H63FN5O9P and a molecular weight of 831.96 g/mol. Its IUPAC name is [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate
• PubChem CID: 170090333
• Molecular Formula: C42H63FN5O9P
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.43
• IUPAC Name: [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C42H63FN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-53-28-34(54-27-32-23-31(26-44)24-33(43)25-32)29-55-58(51,52)57-38-37-42(38,50)40(49)41(2,56-37)36-21-20-35-39(45)46-30-47-48(35)36/h20-21,23-25,30,34,37-38,40,49-50H,3-19,22,27-29H2,1-2H3,(H,51,52)(H2,45,46,47)/t34-,37-,38?,40+,41+,42+/m1/s1
• InChIKey: AJNLYTITOHTNRA-FHYZXLRGSA-N
• XLogP: 7.80
• TPSA: 203.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate (CID 170090333) is [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate.

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

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

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

The InChIKey is AJNLYTITOHTNRA-FHYZXLRGSA-N. The full InChI is InChI=1S/C42H63FN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-53-28-34(54-27-32-23-31(26-44)24-33(43)25-32)29-55-58(51,52)57-38-37-42(38,50)40(49)41(2,56-37)36-21-20-35-39(45)46-30-47-48(35)36/h20-21,23-25,30,34,37-38,40,49-50H,3-19,22,27-29H2,1-2H3,(H,51,52)(H2,45,46,47)/t34-,37-,38?,40+,41+,42+/m1/s1.

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

[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate has a molecular weight of 831.96 g/mol, XLogP of 7.80, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170090333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).