[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C12H14F6N5O4P — CID 19349735

IUPAC[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESNc1ncnc2c1ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C12H14F6N5O4P/c13-11(14,15)3-10(28(24,25)26,4-12(16,17)18)27-2-1-23-6-22-7-8(19)20-5-21-9(7)23/h5-6H,1-4H2,(H2,19,20,21)(H2,24,25,26)
InChIKeyAMVSARHRVORVHR-UHFFFAOYSA-N
MW437.24 g/mol
LogP2.20
Rot. Bonds7

About [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 19349735) has the molecular formula C12H14F6N5O4P and a molecular weight of 437.24 g/mol. Its IUPAC name is [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID19349735
Molecular FormulaC12H14F6N5O4P
Molecular Weight437.24 g/mol
Exact Mass437.07
IUPAC Name[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESNc1ncnc2c1ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C12H14F6N5O4P/c13-11(14,15)3-10(28(24,25)26,4-12(16,17)18)27-2-1-23-6-22-7-8(19)20-5-21-9(7)23/h5-6H,1-4H2,(H2,19,20,21)(H2,24,25,26)
InChIKeyAMVSARHRVORVHR-UHFFFAOYSA-N
XLogP2.20
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic 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

[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253163
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253161
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
CID 55215661
[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349736
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393

Frequently Asked Questions

What is the IUPAC name of [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 19349735) is [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is Nc1ncnc2c1ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is AMVSARHRVORVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N5O4P/c13-11(14,15)3-10(28(24,25)26,4-12(16,17)18)27-2-1-23-6-22-7-8(19)20-5-21-9(7)23/h5-6H,1-4H2,(H2,19,20,21)(H2,24,25,26).
What are the key properties of [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 437.24 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 19349735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).