N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide

C39H53N6O5P — CID 123150832

IUPACN-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C39H53N6O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(46)41-28-29-49-51(47,50-35-25-22-21-23-26-35)33-48-34(2)30-45-32-44-37-38(40)42-31-43-39(37)45/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,31-32,34H,3,6,9,12,15,18,24,27-30,33H2,1-2H3,(H,41,46)(H2,40,42,43)/t34-,51?/m1/s1
InChIKeyFOHFACBMLXTPCX-NEZUFPBNSA-N
MW716.86 g/mol
LogP8.65
Rot. Bonds25

About N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123150832) has the molecular formula C39H53N6O5P and a molecular weight of 716.86 g/mol. Its IUPAC name is N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123150832
Molecular FormulaC39H53N6O5P
Molecular Weight716.86 g/mol
Exact Mass716.38
IUPAC NameN-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C39H53N6O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(46)41-28-29-49-51(47,50-35-25-22-21-23-26-35)33-48-34(2)30-45-32-44-37-38(40)42-31-43-39(37)45/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,31-32,34H,3,6,9,12,15,18,24,27-30,33H2,1-2H3,(H,41,46)(H2,40,42,43)/t34-,51?/m1/s1
InChIKeyFOHFACBMLXTPCX-NEZUFPBNSA-N
XLogP8.65
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123484121
4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
CID 146473292
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123150832) is N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is FOHFACBMLXTPCX-NEZUFPBNSA-N. The full InChI is InChI=1S/C39H53N6O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(46)41-28-29-49-51(47,50-35-25-22-21-23-26-35)33-48-34(2)30-45-32-44-37-38(40)42-31-43-39(37)45/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,31-32,34H,3,6,9,12,15,18,24,27-30,33H2,1-2H3,(H,41,46)(H2,40,42,43)/t34-,51?/m1/s1.
What are the key properties of N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 716.86 g/mol, XLogP of 8.65, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123150832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).