[(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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate

C41H60FN6O8P — CID 164764600

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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COCc1ccc(C#N)cc1F)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H60FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(27-53-26-32-21-20-31(25-43)24-34(32)42)56-57(51,52)54-28-36-38(49)39(50)41(29-44,55-36)37-23-22-35-40(45)46-30-47-48(35)37/h20-24,30,33,36,38-39,49-50H,2-19,26-28H2,1H3,(H,51,52)(H2,45,46,47)/t33-,36-,38-,39-,41+/m1/s1
InChIKeyRSPJIPDRZSKQPH-QISGYOBMSA-N
MW814.94 g/mol
LogP7.92
Rot. Bonds28

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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate (PubChem CID 164764600) has the molecular formula C41H60FN6O8P and a molecular weight of 814.94 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate
PubChem CID164764600
Molecular FormulaC41H60FN6O8P
Molecular Weight814.94 g/mol
Exact Mass814.42
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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COCc1ccc(C#N)cc1F)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H60FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(27-53-26-32-21-20-31(25-43)24-34(32)42)56-57(51,52)54-28-36-38(49)39(50)41(29-44,55-36)37-23-22-35-40(45)46-30-47-48(35)37/h20-24,30,33,36,38-39,49-50H,2-19,26-28H2,1H3,(H,51,52)(H2,45,46,47)/t33-,36-,38-,39-,41+/m1/s1
InChIKeyRSPJIPDRZSKQPH-QISGYOBMSA-N
XLogP7.92
TPSA218.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate (CID 164764600) 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COCc1ccc(C#N)cc1F)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate?
The InChIKey is RSPJIPDRZSKQPH-QISGYOBMSA-N. The full InChI is InChI=1S/C41H60FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(27-53-26-32-21-20-31(25-43)24-34(32)42)56-57(51,52)54-28-36-38(49)39(50)41(29-44,55-36)37-23-22-35-40(45)46-30-47-48(35)37/h20-24,30,33,36,38-39,49-50H,2-19,26-28H2,1H3,(H,51,52)(H2,45,46,47)/t33-,36-,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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate has a molecular weight of 814.94 g/mol, XLogP of 7.92, 28 rotatable bonds, 4 hydrogen bond donors, and 13 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)-1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl] hydrogen phosphate is sourced from PubChem (CID 164764600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).