2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid

C12H17N6O4P — CID 68598283

IUPAC2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid
SMILESCN(C)c1nc2nccn2c2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C12H17N6O4P/c1-16(2)10-9-11(18-4-3-13-12(18)15-10)17(7-14-9)5-6-22-8-23(19,20)21/h3-4,7H,5-6,8H2,1-2H3,(H2,19,20,21)
InChIKeyOLLWUHVSKFQJOP-UHFFFAOYSA-N
MW340.28 g/mol
LogP0.30
Rot. Bonds6

About 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid

2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid (PubChem CID 68598283) has the molecular formula C12H17N6O4P and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid
PubChem CID68598283
Molecular FormulaC12H17N6O4P
Molecular Weight340.28 g/mol
Exact Mass340.10
IUPAC Name2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid
SMILESCN(C)c1nc2nccn2c2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C12H17N6O4P/c1-16(2)10-9-11(18-4-3-13-12(18)15-10)17(7-14-9)5-6-22-8-23(19,20)21/h3-4,7H,5-6,8H2,1-2H3,(H2,19,20,21)
InChIKeyOLLWUHVSKFQJOP-UHFFFAOYSA-N
XLogP0.30
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid 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-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid (CID 68598283) is 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid is CN(C)c1nc2nccn2c2c1ncn2CCOCP(=O)(O)O.
What is the InChIKey of 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid?
The InChIKey is OLLWUHVSKFQJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N6O4P/c1-16(2)10-9-11(18-4-3-13-12(18)15-10)17(7-14-9)5-6-22-8-23(19,20)21/h3-4,7H,5-6,8H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid?
2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid has a molecular weight of 340.28 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 68598283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).