2-chloro-6-(furan-2-yl)-7H-purin-9-ium

C9H6ClN4O+ — CID 123976776

IUPAC2-chloro-6-(furan-2-yl)-7H-purin-9-ium
SMILESClc1nc(-c2ccco2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C9H5ClN4O/c10-9-13-6(5-2-1-3-15-5)7-8(14-9)12-4-11-7/h1-4H,(H,11,12,13,14)/p+1
InChIKeyQECOCNQRYRUTJA-UHFFFAOYSA-O
MW221.63 g/mol
LogP1.69
Rot. Bonds1

About 2-chloro-6-(furan-2-yl)-7H-purin-9-ium

2-chloro-6-(furan-2-yl)-7H-purin-9-ium (PubChem CID 123976776) has the molecular formula C9H6ClN4O+ and a molecular weight of 221.63 g/mol. Its IUPAC name is 2-chloro-6-(furan-2-yl)-7H-purin-9-ium.

Molecular Properties

Compound Name2-chloro-6-(furan-2-yl)-7H-purin-9-ium
PubChem CID123976776
Molecular FormulaC9H6ClN4O+
Molecular Weight221.63 g/mol
Exact Mass221.02
IUPAC Name2-chloro-6-(furan-2-yl)-7H-purin-9-ium
SMILESClc1nc(-c2ccco2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C9H5ClN4O/c10-9-13-6(5-2-1-3-15-5)7-8(14-9)12-4-11-7/h1-4H,(H,11,12,13,14)/p+1
InChIKeyQECOCNQRYRUTJA-UHFFFAOYSA-O
XLogP1.69
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.63
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-6-(furan-2-yl)-7H-purin-9-ium 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 2-chloro-6-(furan-2-yl)-7H-purin-9-ium?
The IUPAC name of 2-chloro-6-(furan-2-yl)-7H-purin-9-ium (CID 123976776) is 2-chloro-6-(furan-2-yl)-7H-purin-9-ium.
What is the SMILES notation for 2-chloro-6-(furan-2-yl)-7H-purin-9-ium?
The canonical SMILES for 2-chloro-6-(furan-2-yl)-7H-purin-9-ium is Clc1nc(-c2ccco2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-chloro-6-(furan-2-yl)-7H-purin-9-ium?
The InChIKey is QECOCNQRYRUTJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H5ClN4O/c10-9-13-6(5-2-1-3-15-5)7-8(14-9)12-4-11-7/h1-4H,(H,11,12,13,14)/p+1.
What are the key properties of 2-chloro-6-(furan-2-yl)-7H-purin-9-ium?
2-chloro-6-(furan-2-yl)-7H-purin-9-ium has a molecular weight of 221.63 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(furan-2-yl)-7H-purin-9-ium is sourced from PubChem (CID 123976776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).