9-(3-chloropropyl)purine

C8H9ClN4 — CID 22715671

IUPAC9-(3-chloropropyl)purine
SMILESClCCCn1cnc2cncnc21
InChIInChI=1S/C8H9ClN4/c9-2-1-3-13-6-12-7-4-10-5-11-8(7)13/h4-6H,1-3H2
InChIKeyFOBZLKRMGOIYFF-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.46
Rot. Bonds3

About 9-(3-chloropropyl)purine

9-(3-chloropropyl)purine (PubChem CID 22715671) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is 9-(3-chloropropyl)purine.

Molecular Properties

Compound Name9-(3-chloropropyl)purine
PubChem CID22715671
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name9-(3-chloropropyl)purine
SMILESClCCCn1cnc2cncnc21
InChIInChI=1S/C8H9ClN4/c9-2-1-3-13-6-12-7-4-10-5-11-8(7)13/h4-6H,1-3H2
InChIKeyFOBZLKRMGOIYFF-UHFFFAOYSA-N
XLogP1.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloropropyl)purine?
The IUPAC name of 9-(3-chloropropyl)purine (CID 22715671) is 9-(3-chloropropyl)purine.
What is the SMILES notation for 9-(3-chloropropyl)purine?
The canonical SMILES for 9-(3-chloropropyl)purine is ClCCCn1cnc2cncnc21.
What is the InChIKey of 9-(3-chloropropyl)purine?
The InChIKey is FOBZLKRMGOIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4/c9-2-1-3-13-6-12-7-4-10-5-11-8(7)13/h4-6H,1-3H2.
What are the key properties of 9-(3-chloropropyl)purine?
9-(3-chloropropyl)purine has a molecular weight of 196.64 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloropropyl)purine is sourced from PubChem (CID 22715671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).