[(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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C44H68N5O10P — CID 174043547

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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 174043547) has the molecular formula C44H68N5O10P and a molecular weight of 858.03 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 174043547
• Molecular Formula: C44H68N5O10P
• Molecular Weight: 858.03 g/mol
• Exact Mass: 857.47
• 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C44H68N5O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-54-29-35(55-28-33-21-22-34(27-45)38(26-33)57-32(2)3)30-56-60(52,53)59-42-43(4)44(42,51)40(50)39(58-43)36-23-24-37-41(46)47-31-48-49(36)37/h21-24,26,31-32,35,39-40,42,50-51H,5-20,25,28-30H2,1-4H3,(H,52,53)(H2,46,47,48)/t35-,39+,40+,42?,43-,44-/m1/s1
• InChIKey: QZABHHBQMGFTQB-IYEILSKVSA-N
• XLogP: 8.27
• TPSA: 213.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.03
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
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,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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 174043547) 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)c(OC(C)C)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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is QZABHHBQMGFTQB-IYEILSKVSA-N. The full InChI is InChI=1S/C44H68N5O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-54-29-35(55-28-33-21-22-34(27-45)38(26-33)57-32(2)3)30-56-60(52,53)59-42-43(4)44(42,51)40(50)39(58-43)36-23-24-37-41(46)47-31-48-49(36)37/h21-24,26,31-32,35,39-40,42,50-51H,5-20,25,28-30H2,1-4H3,(H,52,53)(H2,46,47,48)/t35-,39+,40+,42?,43-,44-/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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 858.03 g/mol, XLogP of 8.27, 30 rotatable bonds, 4 hydrogen bond donors, and 14 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-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174043547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).