[(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-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate

C41H63N6O8P — CID 163260077

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-(1,3-dihydroisoindol-2-yl)-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)N1Cc2ccccc2C1
InChIInChI=1S/C41H63N6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-52-27-34(46-25-32-20-17-18-21-33(32)26-46)28-53-56(50,51)54-29-36-38(48)39(49)41(30-42,55-36)37-23-22-35-40(43)44-31-45-47(35)37/h17-18,20-23,31,34,36,38-39,48-49H,2-16,19,24-29H2,1H3,(H,50,51)(H2,43,44,45)/t34-,36-,38-,39-,41+/m1/s1
InChIKeyYHLLMGDGTUXELU-XJWHYERYSA-N
MW798.96 g/mol
LogP6.95
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 [(2R)-2-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260077) has the molecular formula C41H63N6O8P and a molecular weight of 798.96 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-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163260077
Molecular FormulaC41H63N6O8P
Molecular Weight798.96 g/mol
Exact Mass798.44
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-(1,3-dihydroisoindol-2-yl)-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)N1Cc2ccccc2C1
InChIInChI=1S/C41H63N6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-52-27-34(46-25-32-20-17-18-21-33(32)26-46)28-53-56(50,51)54-29-36-38(48)39(49)41(30-42,55-36)37-23-22-35-40(43)44-31-45-47(35)37/h17-18,20-23,31,34,36,38-39,48-49H,2-16,19,24-29H2,1H3,(H,50,51)(H2,43,44,45)/t34-,36-,38-,39-,41+/m1/s1
InChIKeyYHLLMGDGTUXELU-XJWHYERYSA-N
XLogP6.95
TPSA197.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 56.95
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)-2-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate (CID 163260077) 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-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-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)N1Cc2ccccc2C1.
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-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is YHLLMGDGTUXELU-XJWHYERYSA-N. The full InChI is InChI=1S/C41H63N6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-52-27-34(46-25-32-20-17-18-21-33(32)26-46)28-53-56(50,51)54-29-36-38(48)39(49)41(30-42,55-36)37-23-22-35-40(43)44-31-45-47(35)37/h17-18,20-23,31,34,36,38-39,48-49H,2-16,19,24-29H2,1H3,(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-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 798.96 g/mol, XLogP of 6.95, 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 [(2R)-2-(1,3-dihydroisoindol-2-yl)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).