octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate

C33H60N6O2 — CID 142349884

IUPACoctyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
SMILESCCCCCCCCCN(CCCCCCCC(=O)OCCCCCCCC)CCCn1cnc2c(N)ncnc21
InChIInChI=1S/C33H60N6O2/c1-3-5-7-9-11-14-18-23-38(25-21-26-39-29-37-31-32(34)35-28-36-33(31)39)24-19-15-12-13-17-22-30(40)41-27-20-16-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H2,34,35,36)
InChIKeyOFIYHEAOQKOHJY-UHFFFAOYSA-N
MW572.88 g/mol
LogP8.10
Rot. Bonds27

About octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate

octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate (PubChem CID 142349884) has the molecular formula C33H60N6O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
PubChem CID142349884
Molecular FormulaC33H60N6O2
Molecular Weight572.88 g/mol
Exact Mass572.48
IUPAC Nameoctyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
SMILESCCCCCCCCCN(CCCCCCCC(=O)OCCCCCCCC)CCCn1cnc2c(N)ncnc21
InChIInChI=1S/C33H60N6O2/c1-3-5-7-9-11-14-18-23-38(25-21-26-39-29-37-31-32(34)35-28-36-33(31)39)24-19-15-12-13-17-22-30(40)41-27-20-16-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H2,34,35,36)
InChIKeyOFIYHEAOQKOHJY-UHFFFAOYSA-N
XLogP8.10
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate
CID 142431592
2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
CID 135302954
11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
CID 171061856
decan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(4-butoxy-4-oxobutyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate;octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;octyl 8-[3-(6-aminopurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 165013481
9-(10-bromodecyl)purin-6-amine
CID 10831944
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
9-[3-[ethyl(2-methylbutyl)amino]propyl]purin-6-amine
CID 79481965
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146563973
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate?
The IUPAC name of octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate (CID 142349884) is octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate.
What is the SMILES notation for octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate?
The canonical SMILES for octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate is CCCCCCCCCN(CCCCCCCC(=O)OCCCCCCCC)CCCn1cnc2c(N)ncnc21.
What is the InChIKey of octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate?
The InChIKey is OFIYHEAOQKOHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N6O2/c1-3-5-7-9-11-14-18-23-38(25-21-26-39-29-37-31-32(34)35-28-36-33(31)39)24-19-15-12-13-17-22-30(40)41-27-20-16-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H2,34,35,36).
What are the key properties of octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate?
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate has a molecular weight of 572.88 g/mol, XLogP of 8.10, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate is sourced from PubChem (CID 142349884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).