1-(2-chloro-7H-purin-8-yl)pentyl formate

C11H13ClN4O2 — CID 54466247

IUPAC1-(2-chloro-7H-purin-8-yl)pentyl formate
SMILESCCCCC(OC=O)c1nc2nc(Cl)ncc2[nH]1
InChIInChI=1S/C11H13ClN4O2/c1-2-3-4-8(18-6-17)10-14-7-5-13-11(12)16-9(7)15-10/h5-6,8H,2-4H2,1H3,(H,13,14,15,16)
InChIKeyISKJVMYARINPPO-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.41
Rot. Bonds6

About 1-(2-chloro-7H-purin-8-yl)pentyl formate

1-(2-chloro-7H-purin-8-yl)pentyl formate (PubChem CID 54466247) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(2-chloro-7H-purin-8-yl)pentyl formate.

Molecular Properties

Compound Name1-(2-chloro-7H-purin-8-yl)pentyl formate
PubChem CID54466247
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name1-(2-chloro-7H-purin-8-yl)pentyl formate
SMILESCCCCC(OC=O)c1nc2nc(Cl)ncc2[nH]1
InChIInChI=1S/C11H13ClN4O2/c1-2-3-4-8(18-6-17)10-14-7-5-13-11(12)16-9(7)15-10/h5-6,8H,2-4H2,1H3,(H,13,14,15,16)
InChIKeyISKJVMYARINPPO-UHFFFAOYSA-N
XLogP2.41
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-7H-purin-8-yl)pentyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7H-purin-8-yl)pentyl formate?
The IUPAC name of 1-(2-chloro-7H-purin-8-yl)pentyl formate (CID 54466247) is 1-(2-chloro-7H-purin-8-yl)pentyl formate.
What is the SMILES notation for 1-(2-chloro-7H-purin-8-yl)pentyl formate?
The canonical SMILES for 1-(2-chloro-7H-purin-8-yl)pentyl formate is CCCCC(OC=O)c1nc2nc(Cl)ncc2[nH]1.
What is the InChIKey of 1-(2-chloro-7H-purin-8-yl)pentyl formate?
The InChIKey is ISKJVMYARINPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-2-3-4-8(18-6-17)10-14-7-5-13-11(12)16-9(7)15-10/h5-6,8H,2-4H2,1H3,(H,13,14,15,16).
What are the key properties of 1-(2-chloro-7H-purin-8-yl)pentyl formate?
1-(2-chloro-7H-purin-8-yl)pentyl formate has a molecular weight of 268.70 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7H-purin-8-yl)pentyl formate is sourced from PubChem (CID 54466247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).