[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate

C13H16FN5O5 — CID 135794693

IUPAC[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1F
InChIInChI=1S/C13H16FN5O5/c1-22-4-9(20)23-3-7-6(14)2-8(24-7)19-5-16-10-11(19)17-13(15)18-12(10)21/h5-8H,2-4H2,1H3,(H3,15,17,18,21)
InChIKeyYKCNTUSRENNFFR-UHFFFAOYSA-N
MW341.30 g/mol
LogP-0.48
Rot. Bonds5

About [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate

[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate (PubChem CID 135794693) has the molecular formula C13H16FN5O5 and a molecular weight of 341.30 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate.

Molecular Properties

Compound Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
PubChem CID135794693
Molecular FormulaC13H16FN5O5
Molecular Weight341.30 g/mol
Exact Mass341.11
IUPAC Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1F
InChIInChI=1S/C13H16FN5O5/c1-22-4-9(20)23-3-7-6(14)2-8(24-7)19-5-16-10-11(19)17-13(15)18-12(10)21/h5-8H,2-4H2,1H3,(H3,15,17,18,21)
InChIKeyYKCNTUSRENNFFR-UHFFFAOYSA-N
XLogP-0.48
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate with MolForge

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Related Compounds

[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
CID 144647875
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 135990397
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 136630273
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135409805
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate?
The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate (CID 135794693) is [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate.
What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate?
The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate is COCC(=O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1F.
What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate?
The InChIKey is YKCNTUSRENNFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O5/c1-22-4-9(20)23-3-7-6(14)2-8(24-7)19-5-16-10-11(19)17-13(15)18-12(10)21/h5-8H,2-4H2,1H3,(H3,15,17,18,21).
What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate?
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate has a molecular weight of 341.30 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate is sourced from PubChem (CID 135794693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).