[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate

C40H63ClN5O9P — CID 174367169

IUPAC[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C40H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-27-34(52-26-32-19-22-38(50-2)35(41)24-32)28-54-56(48,49)55-29-39(53-30-42)37(47)25-33-20-21-36-40(43)44-31-45-46(33)36/h19-22,24,31,34,37,39,47H,3-18,23,25-29H2,1-2H3,(H,48,49)(H2,43,44,45)/t34-,37+,39-/m1/s1
InChIKeyNWZPZPFXXQKLSX-CVTWUAINSA-N
MW824.40 g/mol
LogP8.74
Rot. Bonds33

About [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate (PubChem CID 174367169) has the molecular formula C40H63ClN5O9P and a molecular weight of 824.40 g/mol. Its IUPAC name is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate.

Molecular Properties

Compound Name[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
PubChem CID174367169
Molecular FormulaC40H63ClN5O9P
Molecular Weight824.40 g/mol
Exact Mass823.41
IUPAC Name[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C40H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-27-34(52-26-32-19-22-38(50-2)35(41)24-32)28-54-56(48,49)55-29-39(53-30-42)37(47)25-33-20-21-36-40(43)44-31-45-46(33)36/h19-22,24,31,34,37,39,47H,3-18,23,25-29H2,1-2H3,(H,48,49)(H2,43,44,45)/t34-,37+,39-/m1/s1
InChIKeyNWZPZPFXXQKLSX-CVTWUAINSA-N
XLogP8.74
TPSA192.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.40
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate with MolForge

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Related Compounds

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
CID 167002130
[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate
CID 170243024
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
CID 167057307
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
CID 170084962
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate
CID 167057290
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
CID 170091682
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090694
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163260061
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170091266
[(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174043574
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-cyano-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254864
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167002441

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
The IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate (CID 174367169) is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate.
What is the SMILES notation for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
The canonical SMILES for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1ccc(OC)c(Cl)c1.
What is the InChIKey of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
The InChIKey is NWZPZPFXXQKLSX-CVTWUAINSA-N. The full InChI is InChI=1S/C40H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-27-34(52-26-32-19-22-38(50-2)35(41)24-32)28-54-56(48,49)55-29-39(53-30-42)37(47)25-33-20-21-36-40(43)44-31-45-46(33)36/h19-22,24,31,34,37,39,47H,3-18,23,25-29H2,1-2H3,(H,48,49)(H2,43,44,45)/t34-,37+,39-/m1/s1.
What are the key properties of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate has a molecular weight of 824.40 g/mol, XLogP of 8.74, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate is sourced from PubChem (CID 174367169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).