[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid

C10H16FN6O5P — CID 3010212

IUPAC[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
SMILESNc1nc(N)c2ncn(CC(OCCF)OCP(=O)(O)O)c2n1
InChIInChI=1S/C10H16FN6O5P/c11-1-2-21-6(22-5-23(18,19)20)3-17-4-14-7-8(12)15-10(13)16-9(7)17/h4,6H,1-3,5H2,(H2,18,19,20)(H4,12,13,15,16)
InChIKeyUQTWIANLPABPSX-UHFFFAOYSA-N
MW350.25 g/mol
LogP-0.55
Rot. Bonds8

About [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid

[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid (PubChem CID 3010212) has the molecular formula C10H16FN6O5P and a molecular weight of 350.25 g/mol. Its IUPAC name is [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
PubChem CID3010212
Molecular FormulaC10H16FN6O5P
Molecular Weight350.25 g/mol
Exact Mass350.09
IUPAC Name[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
SMILESNc1nc(N)c2ncn(CC(OCCF)OCP(=O)(O)O)c2n1
InChIInChI=1S/C10H16FN6O5P/c11-1-2-21-6(22-5-23(18,19)20)3-17-4-14-7-8(12)15-10(13)16-9(7)17/h4,6H,1-3,5H2,(H2,18,19,20)(H4,12,13,15,16)
InChIKeyUQTWIANLPABPSX-UHFFFAOYSA-N
XLogP-0.55
TPSA171.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
9-[3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 67642946
9-[(2S)-3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 68817309
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 14555969
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
CID 153469313
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
The IUPAC name of [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid (CID 3010212) is [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid.
What is the SMILES notation for [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
The canonical SMILES for [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid is Nc1nc(N)c2ncn(CC(OCCF)OCP(=O)(O)O)c2n1.
What is the InChIKey of [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
The InChIKey is UQTWIANLPABPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN6O5P/c11-1-2-21-6(22-5-23(18,19)20)3-17-4-14-7-8(12)15-10(13)16-9(7)17/h4,6H,1-3,5H2,(H2,18,19,20)(H4,12,13,15,16).
What are the key properties of [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid has a molecular weight of 350.25 g/mol, XLogP of -0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid is sourced from PubChem (CID 3010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).