[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate

C43H63N6O10P — CID 167002267

About [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167002267) has the molecular formula C43H63N6O10P and a molecular weight of 854.98 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167002267
• Molecular Formula: C43H63N6O10P
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.43
• IUPAC Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)Oc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C43H63N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-27-34(57-33-21-20-32(26-44)36(25-33)56-31(2)3)28-55-60(52,53)59-39-38-43(39,51)41(50)42(29-45,58-38)37-23-22-35-40(46)47-30-48-49(35)37/h20-23,25,30-31,34,38-39,41,50-51H,4-19,24,27-28H2,1-3H3,(H,52,53)(H2,46,47,48)/t34-,38-,39?,41+,42+,43+/m1/s1
• InChIKey: CQSHBDPOFLRAJX-KOCWGEHRSA-N
• XLogP: 7.42
• TPSA: 236.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	7.42
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 167002267) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)Oc1ccc(C#N)c(OC(C)C)c1.

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

The InChIKey is CQSHBDPOFLRAJX-KOCWGEHRSA-N. The full InChI is InChI=1S/C43H63N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-27-34(57-33-21-20-32(26-44)36(25-33)56-31(2)3)28-55-60(52,53)59-39-38-43(39,51)41(50)42(29-45,58-38)37-23-22-35-40(46)47-30-48-49(35)37/h20-23,25,30-31,34,38-39,41,50-51H,4-19,24,27-28H2,1-3H3,(H,52,53)(H2,46,47,48)/t34-,38-,39?,41+,42+,43+/m1/s1.

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

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 854.98 g/mol, XLogP of 7.42, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).