[(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate

C41H70N5O9P — CID 176768811

IUPAC[(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate
SMILESCCCCCCCCCOCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O)OCCC1CCCCC1
InChIInChI=1S/C41H70N5O9P/c1-2-3-4-5-9-12-18-26-51-27-19-13-10-7-6-8-11-17-22-34(52-28-25-33-20-15-14-16-21-33)29-53-56(49,50)54-30-36-38(47)39(48)41(31-42,55-36)37-24-23-35-40(43)44-32-45-46(35)37/h23-24,32-34,36,38-39,47-48H,2-22,25-30H2,1H3,(H,49,50)(H2,43,44,45)/t34-,36-,38?,39+,41+/m1/s1
InChIKeyJPXRCPMYKFQSLP-ONCYDPDLSA-N
MW808.01 g/mol
LogP7.92
Rot. Bonds30

About [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate

[(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate (PubChem CID 176768811) has the molecular formula C41H70N5O9P and a molecular weight of 808.01 g/mol. Its IUPAC name is [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate.

Molecular Properties

Compound Name[(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate
PubChem CID176768811
Molecular FormulaC41H70N5O9P
Molecular Weight808.01 g/mol
Exact Mass807.49
IUPAC Name[(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate
SMILESCCCCCCCCCOCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O)OCCC1CCCCC1
InChIInChI=1S/C41H70N5O9P/c1-2-3-4-5-9-12-18-26-51-27-19-13-10-7-6-8-11-17-22-34(52-28-25-33-20-15-14-16-21-33)29-53-56(49,50)54-30-36-38(47)39(48)41(31-42,55-36)37-24-23-35-40(43)44-32-45-46(35)37/h23-24,32-34,36,38-39,47-48H,2-22,25-30H2,1H3,(H,49,50)(H2,43,44,45)/t34-,36-,38?,39+,41+/m1/s1
InChIKeyJPXRCPMYKFQSLP-ONCYDPDLSA-N
XLogP7.92
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.01
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,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate with MolForge

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Related Compounds

[(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-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 163260002
[(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
[(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-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163980749
[(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
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
[(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
[(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
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate
CID 165001981
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate
CID 163260164

Frequently Asked Questions

What is the IUPAC name of [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate?
The IUPAC name of [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate (CID 176768811) is [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate.
What is the SMILES notation for [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate?
The canonical SMILES for [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate is CCCCCCCCCOCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O)OCCC1CCCCC1.
What is the InChIKey of [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate?
The InChIKey is JPXRCPMYKFQSLP-ONCYDPDLSA-N. The full InChI is InChI=1S/C41H70N5O9P/c1-2-3-4-5-9-12-18-26-51-27-19-13-10-7-6-8-11-17-22-34(52-28-25-33-20-15-14-16-21-33)29-53-56(49,50)54-30-36-38(47)39(48)41(31-42,55-36)37-24-23-35-40(43)44-32-45-46(35)37/h23-24,32-34,36,38-39,47-48H,2-22,25-30H2,1H3,(H,49,50)(H2,43,44,45)/t34-,36-,38?,39+,41+/m1/s1.
What are the key properties of [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate?
[(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate has a molecular weight of 808.01 g/mol, XLogP of 7.92, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(2-cyclohexylethoxy)-12-nonoxydodecyl] hydrogen phosphate is sourced from PubChem (CID 176768811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).