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

C41H63ClN5O9P — CID 170094325

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170094325) has the molecular formula C41H63ClN5O9P and a molecular weight of 836.41 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170094325
• Molecular Formula: C41H63ClN5O9P
• Molecular Weight: 836.41 g/mol
• Exact Mass: 835.41
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C41H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-52-27-34(53-26-32-22-31(25-43)23-33(42)24-32)28-54-57(50,51)55-29-36-38(48)39(49)41(2,56-36)37-20-19-35-40(44)45-30-46-47(35)37/h19-20,22-24,30,34,36,38-39,48-49H,3-18,21,26-29H2,1-2H3,(H,50,51)(H2,44,45,46)/t34-,36-,38-,39-,41+/m1/s1
• InChIKey: BWQAESJXQUBIII-XJWHYERYSA-N
• XLogP: 8.17
• TPSA: 203.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.41
LogP ≤ 5	8.17
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 [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170094325) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(Cl)cc(C#N)c1.

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

The InChIKey is BWQAESJXQUBIII-XJWHYERYSA-N. The full InChI is InChI=1S/C41H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-52-27-34(53-26-32-22-31(25-43)23-33(42)24-32)28-54-57(50,51)55-29-36-38(48)39(49)41(2,56-36)37-20-19-35-40(44)45-30-46-47(35)37/h19-20,22-24,30,34,36,38-39,48-49H,3-18,21,26-29H2,1-2H3,(H,50,51)(H2,44,45,46)/t34-,36-,38-,39-,41+/m1/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 836.41 g/mol, XLogP of 8.17, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170094325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).