[(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C41H66ClN4O9P — CID 174097948

About [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 174097948) has the molecular formula C41H66ClN4O9P and a molecular weight of 825.42 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 174097948
• Molecular Formula: C41H66ClN4O9P
• Molecular Weight: 825.42 g/mol
• Exact Mass: 824.43
• IUPAC Name: [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H](C)[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(Cl)cc1
• InChI: InChI=1S/C41H66ClN4O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51-28-34(52-27-32-20-22-33(42)23-21-32)29-53-56(49,50)55-31(2)38-37(47)39(48)41(3,54-38)36-25-24-35-40(43)44-30-45-46(35)36/h20-25,30-31,34,37-39,47-48H,4-19,26-29H2,1-3H3,(H,49,50)(H2,43,44,45)/t31-,34+,37+,38+,39+,41-/m0/s1
• InChIKey: ZIBQUNCTXFNJQB-DMVHYTPBSA-N
• XLogP: 8.69
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.42
LogP ≤ 5	8.69
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 [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 174097948) is [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H](C)[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(Cl)cc1.

What is the InChIKey of [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is ZIBQUNCTXFNJQB-DMVHYTPBSA-N. The full InChI is InChI=1S/C41H66ClN4O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51-28-34(52-27-32-20-22-33(42)23-21-32)29-53-56(49,50)55-31(2)38-37(47)39(48)41(3,54-38)36-25-24-35-40(43)44-30-45-46(35)36/h20-25,30-31,34,37-39,47-48H,4-19,26-29H2,1-3H3,(H,49,50)(H2,43,44,45)/t31-,34+,37+,38+,39+,41-/m0/s1.

What are the key properties of [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 825.42 g/mol, XLogP of 8.69, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]ethyl] [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174097948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).