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

C42H61ClN5O9P — CID 170090694

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170090694) has the molecular formula C42H61ClN5O9P and a molecular weight of 846.40 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-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)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170090694
• Molecular Formula: C42H61ClN5O9P
• Molecular Weight: 846.40 g/mol
• Exact Mass: 845.39
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc2ccc(Cl)c(C#N)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C42H61ClN5O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-28-34(54-27-32-20-21-35(43)33(25-32)26-44)29-55-58(51,52)56-30-37-39(49)40(50)42(4-2,57-37)38-23-22-36-41(45)46-31-47-48(36)38/h2,20-23,25,31,34,37,39-40,49-50H,3,5-19,24,27-30H2,1H3,(H,51,52)(H2,45,46,47)/t34-,37-,39-,40-,42+/m1/s1
• InChIKey: IWKKSADRDIXOCC-YBLLNFHUSA-N
• XLogP: 7.78
• 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	846.40
LogP ≤ 5	7.78
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'}, {'alert_name': 'triple_bond', '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)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-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)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170090694) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-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)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-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)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc2ccc(Cl)c(C#N)c2)[C@@H](O)[C@H]1O.

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

The InChIKey is IWKKSADRDIXOCC-YBLLNFHUSA-N. The full InChI is InChI=1S/C42H61ClN5O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-28-34(54-27-32-20-21-35(43)33(25-32)26-44)29-55-58(51,52)56-30-37-39(49)40(50)42(4-2,57-37)38-23-22-36-41(45)46-31-47-48(36)38/h2,20-23,25,31,34,37,39-40,49-50H,3,5-19,24,27-30H2,1H3,(H,51,52)(H2,45,46,47)/t34-,37-,39-,40-,42+/m1/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 846.40 g/mol, XLogP of 7.78, 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)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170090694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).