2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid

C8H12N5O4P — CID 513623

IUPAC2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid
SMILESNc1ncnc2c1cnn2CCOCP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-3-12-13(8(6)11-4-10-7)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeyLGLIUCJLXDTZJT-UHFFFAOYSA-N
MW273.19 g/mol
LogP-0.44
Rot. Bonds5

About 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid

2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid (PubChem CID 513623) has the molecular formula C8H12N5O4P and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid
PubChem CID513623
Molecular FormulaC8H12N5O4P
Molecular Weight273.19 g/mol
Exact Mass273.06
IUPAC Name2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid
SMILESNc1ncnc2c1cnn2CCOCP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-3-12-13(8(6)11-4-10-7)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeyLGLIUCJLXDTZJT-UHFFFAOYSA-N
XLogP-0.44
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 5-0.44
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'}

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Related Compounds

sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
CID 52914444
1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 141177025
1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71226198
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
ethane;1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 143264470
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
1-[(2-bromophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 63276712
(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 155023162
1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63022431
3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid (CID 513623) is 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid is Nc1ncnc2c1cnn2CCOCP(=O)(O)O.
What is the InChIKey of 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid?
The InChIKey is LGLIUCJLXDTZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O4P/c9-7-6-3-12-13(8(6)11-4-10-7)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16).
What are the key properties of 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid?
2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid has a molecular weight of 273.19 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).