[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

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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).