[(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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate

C41H61N6O8P — CID 166596372

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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate
SMILESC#Cc1cccc(N[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C41H61N6O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-52-27-34(46-33-22-20-21-32(4-2)26-33)28-53-56(50,51)54-29-36-38(48)39(49)41(30-42,55-36)37-24-23-35-40(43)44-31-45-47(35)37/h2,20-24,26,31,34,36,38-39,46,48-49H,3,5-19,25,27-29H2,1H3,(H,50,51)(H2,43,44,45)/t34-,36-,38-,39-,41+/m1/s1
InChIKeyTURQAVQOOSLRKB-XJWHYERYSA-N
MW796.95 g/mol
LogP7.02
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-(3-ethynylanilino)-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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 166596372) has the molecular formula C41H61N6O8P and a molecular weight of 796.95 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-(3-ethynylanilino)-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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate
PubChem CID166596372
Molecular FormulaC41H61N6O8P
Molecular Weight796.95 g/mol
Exact Mass796.43
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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate
SMILESC#Cc1cccc(N[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C41H61N6O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-52-27-34(46-33-22-20-21-32(4-2)26-33)28-53-56(50,51)54-29-36-38(48)39(49)41(30-42,55-36)37-24-23-35-40(43)44-31-45-47(35)37/h2,20-24,26,31,34,36,38-39,46,48-49H,3,5-19,25,27-29H2,1H3,(H,50,51)(H2,43,44,45)/t34-,36-,38-,39-,41+/m1/s1
InChIKeyTURQAVQOOSLRKB-XJWHYERYSA-N
XLogP7.02
TPSA206.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.95
LogP ≤ 57.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Related Compounds

[(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-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 163260002
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate
CID 167057340
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate
CID 176768833
[(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-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163980749
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 176768851
[(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-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 167002246
[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 167002111
[(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)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate
CID 166596438
[(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-methoxy-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163608678
bis[[(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-methoxy-3-octadecoxypropyl] phosphate
CID 177254923
bis[[(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-[(3-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254856
[(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-3-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163981303

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-(3-ethynylanilino)-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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate (CID 166596372) 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-(3-ethynylanilino)-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-(3-ethynylanilino)-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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate is C#Cc1cccc(N[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is TURQAVQOOSLRKB-XJWHYERYSA-N. The full InChI is InChI=1S/C41H61N6O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-52-27-34(46-33-22-20-21-32(4-2)26-33)28-53-56(50,51)54-29-36-38(48)39(49)41(30-42,55-36)37-24-23-35-40(43)44-31-45-47(35)37/h2,20-24,26,31,34,36,38-39,46,48-49H,3,5-19,25,27-29H2,1H3,(H,50,51)(H2,43,44,45)/t34-,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-(3-ethynylanilino)-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-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 796.95 g/mol, XLogP of 7.02, 28 rotatable bonds, 5 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)-2-(3-ethynylanilino)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 166596372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).