3-(6-aminopurin-7-yl)butoxymethylphosphonic acid

C10H16N5O4P — CID 11460810

IUPAC3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
SMILESCC(CCOCP(=O)(O)O)n1cnc2ncnc(N)c21
InChIInChI=1S/C10H16N5O4P/c1-7(2-3-19-6-20(16,17)18)15-5-14-10-8(15)9(11)12-4-13-10/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13)(H2,16,17,18)
InChIKeyGCBYAGGPZZPAER-UHFFFAOYSA-N
MW301.24 g/mol
LogP0.51
Rot. Bonds6

About 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid

3-(6-aminopurin-7-yl)butoxymethylphosphonic acid (PubChem CID 11460810) has the molecular formula C10H16N5O4P and a molecular weight of 301.24 g/mol. Its IUPAC name is 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid.

Molecular Properties

Compound Name3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
PubChem CID11460810
Molecular FormulaC10H16N5O4P
Molecular Weight301.24 g/mol
Exact Mass301.09
IUPAC Name3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
SMILESCC(CCOCP(=O)(O)O)n1cnc2ncnc(N)c21
InChIInChI=1S/C10H16N5O4P/c1-7(2-3-19-6-20(16,17)18)15-5-14-10-8(15)9(11)12-4-13-10/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13)(H2,16,17,18)
InChIKeyGCBYAGGPZZPAER-UHFFFAOYSA-N
XLogP0.51
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.51
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

[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid
CID 11151317
1-(6-aminopurin-7-yl)ethanol
CID 69202228
tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 11605759
methane;7-propan-2-ylpurin-6-amine
CID 161152201
[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11713063
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
CID 52914444
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid
CID 513623
2-(6-aminopurin-7-yl)pent-4-en-1-ol
CID 10632666

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid?
The IUPAC name of 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid (CID 11460810) is 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid.
What is the SMILES notation for 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid?
The canonical SMILES for 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid is CC(CCOCP(=O)(O)O)n1cnc2ncnc(N)c21.
What is the InChIKey of 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid?
The InChIKey is GCBYAGGPZZPAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O4P/c1-7(2-3-19-6-20(16,17)18)15-5-14-10-8(15)9(11)12-4-13-10/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13)(H2,16,17,18).
What are the key properties of 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid?
3-(6-aminopurin-7-yl)butoxymethylphosphonic acid has a molecular weight of 301.24 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-7-yl)butoxymethylphosphonic acid is sourced from PubChem (CID 11460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).