[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate

C21H17ClFN5O5 — CID 23022907

IUPAC[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
SMILESC#CC1OC(n2cnc3c(Nc4ccc(Cl)cc4F)ncnc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H17ClFN5O5/c1-4-15-17(31-10(2)29)18(32-11(3)30)21(33-15)28-9-26-16-19(24-8-25-20(16)28)27-14-6-5-12(22)7-13(14)23/h1,5-9,15,17-18,21H,2-3H3,(H,24,25,27)
InChIKeyMLGIHDBBWUOIOH-UHFFFAOYSA-N
MW473.85 g/mol
LogP2.76
Rot. Bonds5

About [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate

[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate (PubChem CID 23022907) has the molecular formula C21H17ClFN5O5 and a molecular weight of 473.85 g/mol. Its IUPAC name is [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
PubChem CID23022907
Molecular FormulaC21H17ClFN5O5
Molecular Weight473.85 g/mol
Exact Mass473.09
IUPAC Name[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
SMILESC#CC1OC(n2cnc3c(Nc4ccc(Cl)cc4F)ncnc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H17ClFN5O5/c1-4-15-17(31-10(2)29)18(32-11(3)30)21(33-15)28-9-26-16-19(24-8-25-20(16)28)27-14-6-5-12(22)7-13(14)23/h1,5-9,15,17-18,21H,2-3H3,(H,24,25,27)
InChIKeyMLGIHDBBWUOIOH-UHFFFAOYSA-N
XLogP2.76
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-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

[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
CID 87965535
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 18336822
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
CID 132917078
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10154931
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate (CID 23022907) is [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate is C#CC1OC(n2cnc3c(Nc4ccc(Cl)cc4F)ncnc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
The InChIKey is MLGIHDBBWUOIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O5/c1-4-15-17(31-10(2)29)18(32-11(3)30)21(33-15)28-9-26-16-19(24-8-25-20(16)28)27-14-6-5-12(22)7-13(14)23/h1,5-9,15,17-18,21H,2-3H3,(H,24,25,27).
What are the key properties of [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate has a molecular weight of 473.85 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate is sourced from PubChem (CID 23022907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).