2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid

C8H14N5O4P — CID 59986346

IUPAC2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid
SMILESNC1N=CNc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C8H14N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4,7H,1-2,5,9H2,(H,10,11)(H2,14,15,16)
InChIKeyLFOIFXUWRDFQIZ-UHFFFAOYSA-N
MW275.20 g/mol
LogP-0.55
Rot. Bonds5

About 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid

2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid (PubChem CID 59986346) has the molecular formula C8H14N5O4P and a molecular weight of 275.20 g/mol. Its IUPAC name is 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid
PubChem CID59986346
Molecular FormulaC8H14N5O4P
Molecular Weight275.20 g/mol
Exact Mass275.08
IUPAC Name2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid
SMILESNC1N=CNc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C8H14N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4,7H,1-2,5,9H2,(H,10,11)(H2,14,15,16)
InChIKeyLFOIFXUWRDFQIZ-UHFFFAOYSA-N
XLogP-0.55
TPSA134.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
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-(6-amino-3,6-dihydropurin-9-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

Related Compounds

9-methyl-3,6-dihydropurin-6-amine
CID 59926192
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
CID 10861234
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
CID 174083697
[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122705806
2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid
CID 90731858
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
2-[4-(dimethylamino)imidazo[2,1-b]purin-1-yl]ethoxymethylphosphonic acid
CID 68598283
2-[2-(6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 135566949
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid (CID 59986346) is 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid is NC1N=CNc2c1ncn2CCOCP(=O)(O)O.
What is the InChIKey of 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid?
The InChIKey is LFOIFXUWRDFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4,7H,1-2,5,9H2,(H,10,11)(H2,14,15,16).
What are the key properties of 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid?
2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid has a molecular weight of 275.20 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 59986346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).