6-butoxy-9-(2-chloroethyl)purine

C11H15ClN4O — CID 3658131

IUPAC6-butoxy-9-(2-chloroethyl)purine
SMILESCCCCOc1ncnc2c1ncn2CCCl
InChIInChI=1S/C11H15ClN4O/c1-2-3-6-17-11-9-10(13-7-14-11)16(5-4-12)8-15-9/h7-8H,2-6H2,1H3
InChIKeyHMXOAUPZARZVLV-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.24
Rot. Bonds6

About 6-butoxy-9-(2-chloroethyl)purine

6-butoxy-9-(2-chloroethyl)purine (PubChem CID 3658131) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-butoxy-9-(2-chloroethyl)purine.

Molecular Properties

Compound Name6-butoxy-9-(2-chloroethyl)purine
PubChem CID3658131
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name6-butoxy-9-(2-chloroethyl)purine
SMILESCCCCOc1ncnc2c1ncn2CCCl
InChIInChI=1S/C11H15ClN4O/c1-2-3-6-17-11-9-10(13-7-14-11)16(5-4-12)8-15-9/h7-8H,2-6H2,1H3
InChIKeyHMXOAUPZARZVLV-UHFFFAOYSA-N
XLogP2.24
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-9-(2-chloroethyl)purine?
The IUPAC name of 6-butoxy-9-(2-chloroethyl)purine (CID 3658131) is 6-butoxy-9-(2-chloroethyl)purine.
What is the SMILES notation for 6-butoxy-9-(2-chloroethyl)purine?
The canonical SMILES for 6-butoxy-9-(2-chloroethyl)purine is CCCCOc1ncnc2c1ncn2CCCl.
What is the InChIKey of 6-butoxy-9-(2-chloroethyl)purine?
The InChIKey is HMXOAUPZARZVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-2-3-6-17-11-9-10(13-7-14-11)16(5-4-12)8-15-9/h7-8H,2-6H2,1H3.
What are the key properties of 6-butoxy-9-(2-chloroethyl)purine?
6-butoxy-9-(2-chloroethyl)purine has a molecular weight of 254.72 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-9-(2-chloroethyl)purine is sourced from PubChem (CID 3658131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).