[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate

C26H19ClFN5O5 — CID 123458951

IUPAC[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
SMILESNc1nc(Cl)nc2c1ncn2C12C=C(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)OC1(F)C2
InChIInChI=1S/C26H19ClFN5O5/c27-24-31-20(29)19-21(32-24)33(14-30-19)25-11-17(37-23(35)16-9-5-2-6-10-16)18(38-26(25,28)13-25)12-36-22(34)15-7-3-1-4-8-15/h1-11,14,18H,12-13H2,(H2,29,31,32)
InChIKeyCJQGRAUYSDJLER-UHFFFAOYSA-N
MW535.92 g/mol
LogP3.82
Rot. Bonds6

About [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate

[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate (PubChem CID 123458951) has the molecular formula C26H19ClFN5O5 and a molecular weight of 535.92 g/mol. Its IUPAC name is [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate.

Molecular Properties

Compound Name[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
PubChem CID123458951
Molecular FormulaC26H19ClFN5O5
Molecular Weight535.92 g/mol
Exact Mass535.11
IUPAC Name[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
SMILESNc1nc(Cl)nc2c1ncn2C12C=C(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)OC1(F)C2
InChIInChI=1S/C26H19ClFN5O5/c27-24-31-20(29)19-21(32-24)33(14-30-19)25-11-17(37-23(35)16-9-5-2-6-10-16)18(38-26(25,28)13-25)12-36-22(34)15-7-3-1-4-8-15/h1-11,14,18H,12-13H2,(H2,29,31,32)
InChIKeyCJQGRAUYSDJLER-UHFFFAOYSA-N
XLogP3.82
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate 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,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139688042
benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 175083432
[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
CID 90346824
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 87060240
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 147340282
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213

Frequently Asked Questions

What is the IUPAC name of [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate?
The IUPAC name of [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate (CID 123458951) is [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate.
What is the SMILES notation for [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate?
The canonical SMILES for [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate is Nc1nc(Cl)nc2c1ncn2C12C=C(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)OC1(F)C2.
What is the InChIKey of [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate?
The InChIKey is CJQGRAUYSDJLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O5/c27-24-31-20(29)19-21(32-24)33(14-30-19)25-11-17(37-23(35)16-9-5-2-6-10-16)18(38-26(25,28)13-25)12-36-22(34)15-7-3-1-4-8-15/h1-11,14,18H,12-13H2,(H2,29,31,32).
What are the key properties of [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate?
[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate has a molecular weight of 535.92 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate is sourced from PubChem (CID 123458951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).