octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate

C49H88N6O4 — CID 142431592

About octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate

octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate (PubChem CID 142431592) has the molecular formula C49H88N6O4 and a molecular weight of 825.28 g/mol. Its IUPAC name is octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate
• PubChem CID: 142431592
• Molecular Formula: C49H88N6O4
• Molecular Weight: 825.28 g/mol
• Exact Mass: 824.69
• IUPAC Name: octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate
• SMILES: CCCC/C=C/CCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCC)CCCn1cnc2c(N)ncnc21
• InChI: InChI=1S/C49H88N6O4/c1-4-7-10-13-18-25-33-44(34-26-19-14-11-8-5-2)59-46(57)36-28-21-17-23-30-38-54(39-32-40-55-43-53-47-48(50)51-42-52-49(47)55)37-29-22-16-20-27-35-45(56)58-41-31-24-15-12-9-6-3/h13,18,42-44H,4-12,14-17,19-41H2,1-3H3,(H2,50,51,52)/b18-13+
• InChIKey: JPGVCQREYLUUHS-QGOAFFKASA-N
• XLogP: 12.87
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.28
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate?

The IUPAC name of octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate (CID 142431592) is octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate.

What is the SMILES notation for octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate?

The canonical SMILES for octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate is CCCC/C=C/CCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCC)CCCn1cnc2c(N)ncnc21.

What is the InChIKey of octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate?

The InChIKey is JPGVCQREYLUUHS-QGOAFFKASA-N. The full InChI is InChI=1S/C49H88N6O4/c1-4-7-10-13-18-25-33-44(34-26-19-14-11-8-5-2)59-46(57)36-28-21-17-23-30-38-54(39-32-40-55-43-53-47-48(50)51-42-52-49(47)55)37-29-22-16-20-27-35-45(56)58-41-31-24-15-12-9-6-3/h13,18,42-44H,4-12,14-17,19-41H2,1-3H3,(H2,50,51,52)/b18-13+.

What are the key properties of octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate?

octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate has a molecular weight of 825.28 g/mol, XLogP of 12.87, 41 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 142431592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).