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

C41H59ClFN6O9P — CID 163260151

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)c(Cl)c(C#N)c1
InChIInChI=1S/C41H59ClFN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-32(55-24-30-21-31(23-44)37(42)33(43)22-30)26-56-59(52,53)57-27-35-38(50)39(51)41(28-45,58-35)36-19-18-34-40(46)47-29-48-49(34)36/h18-19,21-22,29,32,35,38-39,50-51H,2-17,20,24-27H2,1H3,(H,52,53)(H2,46,47,48)/t32-,35-,38-,39-,41+/m1/s1
InChIKeyAZUGSDNBRSNPMG-NXVQWGPTSA-N
MW865.38 g/mol
LogP7.81
Rot. Bonds29

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260151) has the molecular formula C41H59ClFN6O9P and a molecular weight of 865.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163260151
Molecular FormulaC41H59ClFN6O9P
Molecular Weight865.38 g/mol
Exact Mass864.38
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)c(Cl)c(C#N)c1
InChIInChI=1S/C41H59ClFN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-32(55-24-30-21-31(23-44)37(42)33(43)22-30)26-56-59(52,53)57-27-35-38(50)39(51)41(28-45,58-35)36-19-18-34-40(46)47-29-48-49(34)36/h18-19,21-22,29,32,35,38-39,50-51H,2-17,20,24-27H2,1H3,(H,52,53)(H2,46,47,48)/t32-,35-,38-,39-,41+/m1/s1
InChIKeyAZUGSDNBRSNPMG-NXVQWGPTSA-N
XLogP7.81
TPSA227.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.38
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163260151) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)c(Cl)c(C#N)c1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is AZUGSDNBRSNPMG-NXVQWGPTSA-N. The full InChI is InChI=1S/C41H59ClFN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-32(55-24-30-21-31(23-44)37(42)33(43)22-30)26-56-59(52,53)57-27-35-38(50)39(51)41(28-45,58-35)36-19-18-34-40(46)47-29-48-49(34)36/h18-19,21-22,29,32,35,38-39,50-51H,2-17,20,24-27H2,1H3,(H,52,53)(H2,46,47,48)/t32-,35-,38-,39-,41+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 865.38 g/mol, XLogP of 7.81, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).