octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C49H92N6O5 — CID 146563973

IUPACoctyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1cnc2c1NC(N)=NC2O
InChIInChI=1S/C49H92N6O5/c1-4-7-10-13-18-25-33-43(34-26-19-14-11-8-5-2)60-45(57)36-28-21-17-23-30-38-54(39-32-40-55-42-51-46-47(55)52-49(50)53-48(46)58)37-29-22-16-20-27-35-44(56)59-41-31-24-15-12-9-6-3/h42-43,48,58H,4-41H2,1-3H3,(H3,50,52,53)
InChIKeyOYCTUXGBOCOUMJ-UHFFFAOYSA-N
MW845.31 g/mol
LogP12.30
Rot. Bonds42

About octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 146563973) has the molecular formula C49H92N6O5 and a molecular weight of 845.31 g/mol. Its IUPAC name is octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID146563973
Molecular FormulaC49H92N6O5
Molecular Weight845.31 g/mol
Exact Mass844.71
IUPAC Nameoctyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1cnc2c1NC(N)=NC2O
InChIInChI=1S/C49H92N6O5/c1-4-7-10-13-18-25-33-43(34-26-19-14-11-8-5-2)60-45(57)36-28-21-17-23-30-38-54(39-32-40-55-42-51-46-47(55)52-49(50)53-48(46)58)37-29-22-16-20-27-35-44(56)59-41-31-24-15-12-9-6-3/h42-43,48,58H,4-41H2,1-3H3,(H3,50,52,53)
InChIKeyOYCTUXGBOCOUMJ-UHFFFAOYSA-N
XLogP12.30
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

nonyl 8-[3-(6-amino-7-ethyl-4-methylidene-5,8-dihydroimidazo[4,5-c]azepin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 155275754
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate
CID 142431592
octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
CID 170368569
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854

Frequently Asked Questions

What is the IUPAC name of octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 146563973) is octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1cnc2c1NC(N)=NC2O.
What is the InChIKey of octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is OYCTUXGBOCOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92N6O5/c1-4-7-10-13-18-25-33-43(34-26-19-14-11-8-5-2)60-45(57)36-28-21-17-23-30-38-54(39-32-40-55-42-51-46-47(55)52-49(50)53-48(46)58)37-29-22-16-20-27-35-44(56)59-41-31-24-15-12-9-6-3/h42-43,48,58H,4-41H2,1-3H3,(H3,50,52,53).
What are the key properties of octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 845.31 g/mol, XLogP of 12.30, 42 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[3-(2-amino-6-hydroxy-3,6-dihydropurin-9-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 146563973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).