6-Chloro-9-(2-benzoyloxyethoxymethyl)purine

HCID 12926773

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(OCCOCn1cnc2c(Cl)ncnc21)c1ccccc1
InChIKey: DELWFOSIVCZBMF-UHFFFAOYSA-N
Molecular formula: C15H13ClN4O3
Average molar mass: 332.74 g/mol

Names & identifiers

Preferred name: 6-Chloro-9-(2-benzoyloxyethoxymethyl)purine
IUPAC: 2-[(6-chloropurin-9-yl)methoxy]ethyl benzoate

Names & synonyms

SCHEMBL9828030DELWFOSIVCZBMF-UHFFFAOYSA-N6-Chloro-9-(2-benzoyloxyethoxymethyl)purine6-chloro-9-(2-benzoyloxyethoxymethyl) purine9-[(2-benzoyloxyethoxy)-methyl]-6-chloropurine

Database identifiers

PubChem CID: 12926773

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 79.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 395

Related reactions

12 records

New reaction record

HRID 100464As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 614921As productuspto-grants-1979_03

HRID 614922As reactantuspto-grants-1979_03

HRID 848075As productuspto-grants-1981_10

HRID 848076As reactantuspto-grants-1981_10

HRID 942609As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1721841As reactantuspto-grants-1989_08

HRID 2050007As reactantuspto-grants-1980_04

Compound notes

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