[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate

C25H20Cl2N4O4 — CID 58444213

IUPAC[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
SMILESO=C(OCC1CC(n2cnc3c(Cl)nc(Cl)nc32)C1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20Cl2N4O4/c26-21-20-22(30-25(27)29-21)31(14-28-20)19-11-17(12-34-23(32)15-7-3-1-4-8-15)18(19)13-35-24(33)16-9-5-2-6-10-16/h1-10,14,17-19H,11-13H2
InChIKeyYQAZJMMYVGGUDW-UHFFFAOYSA-N
MW511.37 g/mol
LogP5.02
Rot. Bonds7

About [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate

[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate (PubChem CID 58444213) has the molecular formula C25H20Cl2N4O4 and a molecular weight of 511.37 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
PubChem CID58444213
Molecular FormulaC25H20Cl2N4O4
Molecular Weight511.37 g/mol
Exact Mass510.09
IUPAC Name[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
SMILESO=C(OCC1CC(n2cnc3c(Cl)nc(Cl)nc32)C1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20Cl2N4O4/c26-21-20-22(30-25(27)29-21)31(14-28-20)19-11-17(12-34-23(32)15-7-3-1-4-8-15)18(19)13-35-24(33)16-9-5-2-6-10-16/h1-10,14,17-19H,11-13H2
InChIKeyYQAZJMMYVGGUDW-UHFFFAOYSA-N
XLogP5.02
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate?
The IUPAC name of [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate (CID 58444213) is [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate is O=C(OCC1CC(n2cnc3c(Cl)nc(Cl)nc32)C1COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate?
The InChIKey is YQAZJMMYVGGUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4/c26-21-20-22(30-25(27)29-21)31(14-28-20)19-11-17(12-34-23(32)15-7-3-1-4-8-15)18(19)13-35-24(33)16-9-5-2-6-10-16/h1-10,14,17-19H,11-13H2.
What are the key properties of [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate?
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate has a molecular weight of 511.37 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate is sourced from PubChem (CID 58444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).