[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid

C10H15FN5O4P — CID 11151317

IUPAC[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid
SMILESNc1ncnc2ncn(C(CCF)COCP(=O)(O)O)c12
InChIInChI=1S/C10H15FN5O4P/c11-2-1-7(3-20-6-21(17,18)19)16-5-15-10-8(16)9(12)13-4-14-10/h4-5,7H,1-3,6H2,(H2,12,13,14)(H2,17,18,19)
InChIKeyDFMRSGVHPIXEGT-UHFFFAOYSA-N
MW319.23 g/mol
LogP0.46
Rot. Bonds7

About [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid

[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid (PubChem CID 11151317) has the molecular formula C10H15FN5O4P and a molecular weight of 319.23 g/mol. Its IUPAC name is [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid
PubChem CID11151317
Molecular FormulaC10H15FN5O4P
Molecular Weight319.23 g/mol
Exact Mass319.08
IUPAC Name[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid
SMILESNc1ncnc2ncn(C(CCF)COCP(=O)(O)O)c12
InChIInChI=1S/C10H15FN5O4P/c11-2-1-7(3-20-6-21(17,18)19)16-5-15-10-8(16)9(12)13-4-14-10/h4-5,7H,1-3,6H2,(H2,12,13,14)(H2,17,18,19)
InChIKeyDFMRSGVHPIXEGT-UHFFFAOYSA-N
XLogP0.46
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810
[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11713063
tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 11605759
methane;7-propan-2-ylpurin-6-amine
CID 161152201
1-(6-aminopurin-7-yl)ethanol
CID 69202228
2-(6-aminopurin-7-yl)pent-4-en-1-ol
CID 10632666
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
CID 52914444
[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 157452946
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid?
The IUPAC name of [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid (CID 11151317) is [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid.
What is the SMILES notation for [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid?
The canonical SMILES for [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid is Nc1ncnc2ncn(C(CCF)COCP(=O)(O)O)c12.
What is the InChIKey of [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid?
The InChIKey is DFMRSGVHPIXEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN5O4P/c11-2-1-7(3-20-6-21(17,18)19)16-5-15-10-8(16)9(12)13-4-14-10/h4-5,7H,1-3,6H2,(H2,12,13,14)(H2,17,18,19).
What are the key properties of [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid?
[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid has a molecular weight of 319.23 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid is sourced from PubChem (CID 11151317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).