2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid

C9H14N5O4P — CID 513622

IUPAC2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
SMILESNc1ncnc2c1ncn2CCOCCP(=O)(O)O
InChIInChI=1S/C9H14N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H2,10,11,12)(H2,15,16,17)
InChIKeyVEOIIOUWYNGYDA-UHFFFAOYSA-N
MW287.22 g/mol
LogP-0.40
Rot. Bonds6

About 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid

2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid (PubChem CID 513622) has the molecular formula C9H14N5O4P and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
PubChem CID513622
Molecular FormulaC9H14N5O4P
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
SMILESNc1ncnc2c1ncn2CCOCCP(=O)(O)O
InChIInChI=1S/C9H14N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H2,10,11,12)(H2,15,16,17)
InChIKeyVEOIIOUWYNGYDA-UHFFFAOYSA-N
XLogP-0.40
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 54771818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid (CID 513622) is 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid is Nc1ncnc2c1ncn2CCOCCP(=O)(O)O.
What is the InChIKey of 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid?
The InChIKey is VEOIIOUWYNGYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4P/c10-8-7-9(12-5-11-8)14(6-13-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H2,10,11,12)(H2,15,16,17).
What are the key properties of 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid?
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid has a molecular weight of 287.22 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid is sourced from PubChem (CID 513622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).