[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate

C12H13FN4O4 — CID 54449040

IUPAC[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate
SMILESCC(=O)Oc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F
InChIInChI=1S/C12H13FN4O4/c1-6(19)20-11-9-10(14-4-15-11)17(5-16-9)12-8(13)2-7(3-18)21-12/h4-5,7-8,12,18H,2-3H2,1H3/t7-,8-,12+/m0/s1
InChIKeyWTPXCYKYAPJUAI-YVZVNANGSA-N
MW296.26 g/mol
LogP0.37
Rot. Bonds3

About [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate

[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate (PubChem CID 54449040) has the molecular formula C12H13FN4O4 and a molecular weight of 296.26 g/mol. Its IUPAC name is [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate.

Molecular Properties

Compound Name[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate
PubChem CID54449040
Molecular FormulaC12H13FN4O4
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Name[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate
SMILESCC(=O)Oc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F
InChIInChI=1S/C12H13FN4O4/c1-6(19)20-11-9-10(14-4-15-11)17(5-16-9)12-8(13)2-7(3-18)21-12/h4-5,7-8,12,18H,2-3H2,1H3/t7-,8-,12+/m0/s1
InChIKeyWTPXCYKYAPJUAI-YVZVNANGSA-N
XLogP0.37
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate 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

[(2S,4S,5R)-4-fluoro-5-[6-(trifluoromethyl)purin-9-yl]oxolan-2-yl]methanol
CID 54381123
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3-deuterio-4-fluorooxolan-2-yl]methanol
CID 10858004
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
tert-butyl N-[2-chloro-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135194334
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 136603529
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate?
The IUPAC name of [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate (CID 54449040) is [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate.
What is the SMILES notation for [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate?
The canonical SMILES for [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate is CC(=O)Oc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F.
What is the InChIKey of [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate?
The InChIKey is WTPXCYKYAPJUAI-YVZVNANGSA-N. The full InChI is InChI=1S/C12H13FN4O4/c1-6(19)20-11-9-10(14-4-15-11)17(5-16-9)12-8(13)2-7(3-18)21-12/h4-5,7-8,12,18H,2-3H2,1H3/t7-,8-,12+/m0/s1.
What are the key properties of [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate?
[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate has a molecular weight of 296.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate is sourced from PubChem (CID 54449040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).