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

C40H58FN6O8P — CID 166595715

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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](Cc1cc(F)cc(C#N)c1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-52-26-33(24-30-21-31(25-42)23-32(41)22-30)55-56(50,51)53-27-35-37(48)38(49)40(28-43,54-35)36-19-18-34-39(44)45-29-46-47(34)36/h18-19,21-23,29,33,35,37-38,48-49H,2-17,20,24,26-27H2,1H3,(H,50,51)(H2,44,45,46)/t33-,35+,37+,38+,40-/m0/s1
InChIKeyJFELKGFCZPZOHO-PHZFVUFASA-N
MW800.91 g/mol
LogP7.18
Rot. Bonds27

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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate (PubChem CID 166595715) has the molecular formula C40H58FN6O8P and a molecular weight of 800.91 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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate
PubChem CID166595715
Molecular FormulaC40H58FN6O8P
Molecular Weight800.91 g/mol
Exact Mass800.40
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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](Cc1cc(F)cc(C#N)c1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-52-26-33(24-30-21-31(25-42)23-32(41)22-30)55-56(50,51)53-27-35-37(48)38(49)40(28-43,54-35)36-19-18-34-39(44)45-29-46-47(34)36/h18-19,21-23,29,33,35,37-38,48-49H,2-17,20,24,26-27H2,1H3,(H,50,51)(H2,44,45,46)/t33-,35+,37+,38+,40-/m0/s1
InChIKeyJFELKGFCZPZOHO-PHZFVUFASA-N
XLogP7.18
TPSA218.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 57.18
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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate (CID 166595715) 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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](Cc1cc(F)cc(C#N)c1)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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate?
The InChIKey is JFELKGFCZPZOHO-PHZFVUFASA-N. The full InChI is InChI=1S/C40H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-52-26-33(24-30-21-31(25-42)23-32(41)22-30)55-56(50,51)53-27-35-37(48)38(49)40(28-43,54-35)36-19-18-34-39(44)45-29-46-47(34)36/h18-19,21-23,29,33,35,37-38,48-49H,2-17,20,24,26-27H2,1H3,(H,50,51)(H2,44,45,46)/t33-,35+,37+,38+,40-/m0/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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate has a molecular weight of 800.91 g/mol, XLogP of 7.18, 27 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 [(2S)-1-(3-cyano-5-fluorophenyl)-3-octadecoxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 166595715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).