[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid

C10H15FN5O6P — CID 135446907

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2CC(OCCF)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H15FN5O6P/c11-1-2-21-6(22-5-23(18,19)20)3-16-4-13-7-8(16)14-10(12)15-9(7)17/h4,6H,1-3,5H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyRGXRFRCAGBMABW-UHFFFAOYSA-N
MW351.23 g/mol
LogP-0.83
Rot. Bonds8

About [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid

[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid (PubChem CID 135446907) has the molecular formula C10H15FN5O6P and a molecular weight of 351.23 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
PubChem CID135446907
Molecular FormulaC10H15FN5O6P
Molecular Weight351.23 g/mol
Exact Mass351.07
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
SMILESNc1nc2c(ncn2CC(OCCF)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H15FN5O6P/c11-1-2-21-6(22-5-23(18,19)20)3-16-4-13-7-8(16)14-10(12)15-9(7)17/h4,6H,1-3,5H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyRGXRFRCAGBMABW-UHFFFAOYSA-N
XLogP-0.83
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid (CID 135446907) is [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid is Nc1nc2c(ncn2CC(OCCF)OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
The InChIKey is RGXRFRCAGBMABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN5O6P/c11-1-2-21-6(22-5-23(18,19)20)3-16-4-13-7-8(16)14-10(12)15-9(7)17/h4,6H,1-3,5H2,(H2,18,19,20)(H3,12,14,15,17).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid?
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid has a molecular weight of 351.23 g/mol, XLogP of -0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid is sourced from PubChem (CID 135446907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).