2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid

C9H14N5O5P — CID 52914444

IUPAC2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
SMILESCn1c(=O)n(CCOCP(=O)(O)O)c2ncnc(N)c21
InChIInChI=1S/C9H14N5O5P/c1-13-6-7(10)11-4-12-8(6)14(9(13)15)2-3-19-5-20(16,17)18/h4H,2-3,5H2,1H3,(H2,10,11,12)(H2,16,17,18)
InChIKeyNAZUYTGXAOPQEY-UHFFFAOYSA-N
MW303.22 g/mol
LogP-1.14
Rot. Bonds5

About 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid

2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid (PubChem CID 52914444) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
PubChem CID52914444
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
SMILESCn1c(=O)n(CCOCP(=O)(O)O)c2ncnc(N)c21
InChIInChI=1S/C9H14N5O5P/c1-13-6-7(10)11-4-12-8(6)14(9(13)15)2-3-19-5-20(16,17)18/h4H,2-3,5H2,1H3,(H2,10,11,12)(H2,16,17,18)
InChIKeyNAZUYTGXAOPQEY-UHFFFAOYSA-N
XLogP-1.14
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid
CID 513623
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
CID 135480738
2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid
CID 90731858
9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
CID 159310136
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid (CID 52914444) is 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid is Cn1c(=O)n(CCOCP(=O)(O)O)c2ncnc(N)c21.
What is the InChIKey of 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid?
The InChIKey is NAZUYTGXAOPQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O5P/c1-13-6-7(10)11-4-12-8(6)14(9(13)15)2-3-19-5-20(16,17)18/h4H,2-3,5H2,1H3,(H2,10,11,12)(H2,16,17,18).
What are the key properties of 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid?
2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 52914444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).