[2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate

C24H22ClN5O4 — CID 11005334

IUPAC[2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C24H22ClN5O4/c1-26-20-19-21(29-24(25)28-20)30(15-27-19)12-16(13-33-22(31)17-8-4-2-5-9-17)14-34-23(32)18-10-6-3-7-11-18/h2-11,15-16H,12-14H2,1H3,(H,26,28,29)
InChIKeyLQEIXZRJHZGXJB-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.85
Rot. Bonds9

About [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate

[2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate (PubChem CID 11005334) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate
PubChem CID11005334
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name[2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C24H22ClN5O4/c1-26-20-19-21(29-24(25)28-20)30(15-27-19)12-16(13-33-22(31)17-8-4-2-5-9-17)14-34-23(32)18-10-6-3-7-11-18/h2-11,15-16H,12-14H2,1H3,(H,26,28,29)
InChIKeyLQEIXZRJHZGXJB-UHFFFAOYSA-N
XLogP3.85
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
The IUPAC name of [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate (CID 11005334) is [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate is CNc1nc(Cl)nc2c1ncn2CC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
The InChIKey is LQEIXZRJHZGXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-26-20-19-21(29-24(25)28-20)30(15-27-19)12-16(13-33-22(31)17-8-4-2-5-9-17)14-34-23(32)18-10-6-3-7-11-18/h2-11,15-16H,12-14H2,1H3,(H,26,28,29).
What are the key properties of [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
[2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate has a molecular weight of 479.92 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate is sourced from PubChem (CID 11005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).