[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate

C28H29N5O6 — CID 139922933

IUPAC[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
SMILESCOCCOc1nc(N)nc2c1ncn2C1CC(COC(=O)c2ccccc2)C1COC(=O)c1ccccc1
InChIInChI=1S/C28H29N5O6/c1-36-12-13-37-25-23-24(31-28(29)32-25)33(17-30-23)22-14-20(15-38-26(34)18-8-4-2-5-9-18)21(22)16-39-27(35)19-10-6-3-7-11-19/h2-11,17,20-22H,12-16H2,1H3,(H2,29,31,32)
InChIKeySEHXQPKCBOMYOI-UHFFFAOYSA-N
MW531.57 g/mol
LogP3.32
Rot. Bonds11

About [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate

[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate (PubChem CID 139922933) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
PubChem CID139922933
Molecular FormulaC28H29N5O6
Molecular Weight531.57 g/mol
Exact Mass531.21
IUPAC Name[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
SMILESCOCCOc1nc(N)nc2c1ncn2C1CC(COC(=O)c2ccccc2)C1COC(=O)c1ccccc1
InChIInChI=1S/C28H29N5O6/c1-36-12-13-37-25-23-24(31-28(29)32-25)33(17-30-23)22-14-20(15-38-26(34)18-8-4-2-5-9-18)21(22)16-39-27(35)19-10-6-3-7-11-19/h2-11,17,20-22H,12-16H2,1H3,(H2,29,31,32)
InChIKeySEHXQPKCBOMYOI-UHFFFAOYSA-N
XLogP3.32
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
CID 139922916
[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate
CID 139922913
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(1S,2R,3R)-2-(benzoyloxymethyl)-3-(6-carbamoyl-2,2-dimethyl-3H-purin-9-yl)cyclobutyl]methyl benzoate
CID 135514636
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate?
The IUPAC name of [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate (CID 139922933) is [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate.
What is the SMILES notation for [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate?
The canonical SMILES for [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate is COCCOc1nc(N)nc2c1ncn2C1CC(COC(=O)c2ccccc2)C1COC(=O)c1ccccc1.
What is the InChIKey of [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate?
The InChIKey is SEHXQPKCBOMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6/c1-36-12-13-37-25-23-24(31-28(29)32-25)33(17-30-23)22-14-20(15-38-26(34)18-8-4-2-5-9-18)21(22)16-39-27(35)19-10-6-3-7-11-19/h2-11,17,20-22H,12-16H2,1H3,(H2,29,31,32).
What are the key properties of [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate?
[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate has a molecular weight of 531.57 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate is sourced from PubChem (CID 139922933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).