1-(6-aminopurin-9-yl)octan-1-one

C13H19N5O — CID 69453305

IUPAC1-(6-aminopurin-9-yl)octan-1-one
SMILESCCCCCCCC(=O)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H19N5O/c1-2-3-4-5-6-7-10(19)18-9-17-11-12(14)15-8-16-13(11)18/h8-9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyWTSIQNQUJAOLHG-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.41
Rot. Bonds6

About 1-(6-aminopurin-9-yl)octan-1-one

1-(6-aminopurin-9-yl)octan-1-one (PubChem CID 69453305) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)octan-1-one.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)octan-1-one
PubChem CID69453305
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name1-(6-aminopurin-9-yl)octan-1-one
SMILESCCCCCCCC(=O)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H19N5O/c1-2-3-4-5-6-7-10(19)18-9-17-11-12(14)15-8-16-13(11)18/h8-9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyWTSIQNQUJAOLHG-UHFFFAOYSA-N
XLogP2.41
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)octan-1-one?
The IUPAC name of 1-(6-aminopurin-9-yl)octan-1-one (CID 69453305) is 1-(6-aminopurin-9-yl)octan-1-one.
What is the SMILES notation for 1-(6-aminopurin-9-yl)octan-1-one?
The canonical SMILES for 1-(6-aminopurin-9-yl)octan-1-one is CCCCCCCC(=O)n1cnc2c(N)ncnc21.
What is the InChIKey of 1-(6-aminopurin-9-yl)octan-1-one?
The InChIKey is WTSIQNQUJAOLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-2-3-4-5-6-7-10(19)18-9-17-11-12(14)15-8-16-13(11)18/h8-9H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of 1-(6-aminopurin-9-yl)octan-1-one?
1-(6-aminopurin-9-yl)octan-1-one has a molecular weight of 261.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)octan-1-one is sourced from PubChem (CID 69453305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).