[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate

C14H18FN5O4 — CID 15162788

IUPAC[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(F)nc(N)nc21)COC(C)=O
InChIInChI=1S/C14H18FN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
InChIKeyPZYJQTKZGFLHRN-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.68
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate (PubChem CID 15162788) has the molecular formula C14H18FN5O4 and a molecular weight of 339.33 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate
PubChem CID15162788
Molecular FormulaC14H18FN5O4
Molecular Weight339.33 g/mol
Exact Mass339.13
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(F)nc(N)nc21)COC(C)=O
InChIInChI=1S/C14H18FN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
InChIKeyPZYJQTKZGFLHRN-UHFFFAOYSA-N
XLogP0.68
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604
[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate
CID 10039252
[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate
CID 11025564
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
[4-(2-amino-6-chloropurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881878
(2R)-4-(2-amino-6-chloropurin-9-yl)-2-(phenylmethoxymethyl)butan-1-ol
CID 54040507
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
CID 142626733
[4-(2-amino-6-ethoxypurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881903
[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate
CID 142680016

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate (CID 15162788) is [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate is CC(=O)OCC(CCn1cnc2c(F)nc(N)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate?
The InChIKey is PZYJQTKZGFLHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19).
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate has a molecular weight of 339.33 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-6-fluoropurin-9-yl)butyl] acetate is sourced from PubChem (CID 15162788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).