undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C52H95FN6O4 — CID 166565585

IUPACundecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nc(F)nc2nc[nH]c12
InChIInChI=1S/C52H95FN6O4/c1-5-9-12-15-20-27-35-45(8-4)62-47(60)38-30-23-18-25-32-41-59(43-34-40-54-50-49-51(56-44-55-49)58-52(53)57-50)42-33-26-19-24-31-39-48(61)63-46(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h44-46H,5-43H2,1-4H3,(H2,54,55,56,57,58)
InChIKeyGVHAXNXWLZSILQ-UHFFFAOYSA-N
MW887.37 g/mol
LogP14.76
Rot. Bonds45

About undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 166565585) has the molecular formula C52H95FN6O4 and a molecular weight of 887.37 g/mol. Its IUPAC name is undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID166565585
Molecular FormulaC52H95FN6O4
Molecular Weight887.37 g/mol
Exact Mass886.74
IUPAC Nameundecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nc(F)nc2nc[nH]c12
InChIInChI=1S/C52H95FN6O4/c1-5-9-12-15-20-27-35-45(8-4)62-47(60)38-30-23-18-25-32-41-59(43-34-40-54-50-49-51(56-44-55-49)58-52(53)57-50)42-33-26-19-24-31-39-48(61)63-46(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h44-46H,5-43H2,1-4H3,(H2,54,55,56,57,58)
InChIKeyGVHAXNXWLZSILQ-UHFFFAOYSA-N
XLogP14.76
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.37
LogP ≤ 514.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
CID 168924434
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate
CID 168924679
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate
CID 166565555
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 166565585) is undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nc(F)nc2nc[nH]c12.
What is the InChIKey of undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is GVHAXNXWLZSILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H95FN6O4/c1-5-9-12-15-20-27-35-45(8-4)62-47(60)38-30-23-18-25-32-41-59(43-34-40-54-50-49-51(56-44-55-49)58-52(53)57-50)42-33-26-19-24-31-39-48(61)63-46(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h44-46H,5-43H2,1-4H3,(H2,54,55,56,57,58).
What are the key properties of undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 887.37 g/mol, XLogP of 14.76, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 166565585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).