[(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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate

C41H60FN6O9P — CID 163259978

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-cyano-2-fluoro-5-methylphenoxy)-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)Oc1cc(C)c(C#N)cc1F
InChIInChI=1S/C41H60FN6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-53-25-32(56-35-22-30(2)31(24-43)23-33(35)42)26-54-58(51,52)55-27-36-38(49)39(50)41(28-44,57-36)37-20-19-34-40(45)46-29-47-48(34)37/h19-20,22-23,29,32,36,38-39,49-50H,3-18,21,25-27H2,1-2H3,(H,51,52)(H2,45,46,47)/t32-,36-,38-,39-,41+/m1/s1
InChIKeyNGQVDOURFAZHNK-ZNFKZMAOSA-N
MW830.94 g/mol
LogP7.33
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)-2-(4-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163259978) has the molecular formula C41H60FN6O9P and a molecular weight of 830.94 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)-2-(4-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163259978
Molecular FormulaC41H60FN6O9P
Molecular Weight830.94 g/mol
Exact Mass830.41
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-cyano-2-fluoro-5-methylphenoxy)-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)Oc1cc(C)c(C#N)cc1F
InChIInChI=1S/C41H60FN6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-53-25-32(56-35-22-30(2)31(24-43)23-33(35)42)26-54-58(51,52)55-27-36-38(49)39(50)41(28-44,57-36)37-20-19-34-40(45)46-29-47-48(34)37/h19-20,22-23,29,32,36,38-39,49-50H,3-18,21,25-27H2,1-2H3,(H,51,52)(H2,45,46,47)/t32-,36-,38-,39-,41+/m1/s1
InChIKeyNGQVDOURFAZHNK-ZNFKZMAOSA-N
XLogP7.33
TPSA227.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.94
LogP ≤ 57.33
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-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 163259978) 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-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-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)Oc1cc(C)c(C#N)cc1F.
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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is NGQVDOURFAZHNK-ZNFKZMAOSA-N. The full InChI is InChI=1S/C41H60FN6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-53-25-32(56-35-22-30(2)31(24-43)23-33(35)42)26-54-58(51,52)55-27-36-38(49)39(50)41(28-44,57-36)37-20-19-34-40(45)46-29-47-48(34)37/h19-20,22-23,29,32,36,38-39,49-50H,3-18,21,25-27H2,1-2H3,(H,51,52)(H2,45,46,47)/t32-,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)-2-(4-cyano-2-fluoro-5-methylphenoxy)-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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 830.94 g/mol, XLogP of 7.33, 28 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-cyano-2-fluoro-5-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163259978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).