6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine

C14H12N5O2+ — CID 123732413

IUPAC6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine
SMILESNc1nc2nc[nH]c2c(OCc2cc3ccccc3o2)[nH+]1
InChIInChI=1S/C14H11N5O2/c15-14-18-12-11(16-7-17-12)13(19-14)20-6-9-5-8-3-1-2-4-10(8)21-9/h1-5,7H,6H2,(H3,15,16,17,18,19)/p+1
InChIKeyKOGJGBHVKIJLTJ-UHFFFAOYSA-O
MW282.28 g/mol
LogP1.68
Rot. Bonds3

About 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine

6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine (PubChem CID 123732413) has the molecular formula C14H12N5O2+ and a molecular weight of 282.28 g/mol. Its IUPAC name is 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine.

Molecular Properties

Compound Name6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine
PubChem CID123732413
Molecular FormulaC14H12N5O2+
Molecular Weight282.28 g/mol
Exact Mass282.10
IUPAC Name6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine
SMILESNc1nc2nc[nH]c2c(OCc2cc3ccccc3o2)[nH+]1
InChIInChI=1S/C14H11N5O2/c15-14-18-12-11(16-7-17-12)13(19-14)20-6-9-5-8-3-1-2-4-10(8)21-9/h1-5,7H,6H2,(H3,15,16,17,18,19)/p+1
InChIKeyKOGJGBHVKIJLTJ-UHFFFAOYSA-O
XLogP1.68
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine 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 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine?
The IUPAC name of 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine (CID 123732413) is 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine.
What is the SMILES notation for 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine?
The canonical SMILES for 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine is Nc1nc2nc[nH]c2c(OCc2cc3ccccc3o2)[nH+]1.
What is the InChIKey of 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine?
The InChIKey is KOGJGBHVKIJLTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N5O2/c15-14-18-12-11(16-7-17-12)13(19-14)20-6-9-5-8-3-1-2-4-10(8)21-9/h1-5,7H,6H2,(H3,15,16,17,18,19)/p+1.
What are the key properties of 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine?
6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine has a molecular weight of 282.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine is sourced from PubChem (CID 123732413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).