2-Acetylamino-2-(4-(6-chloropurin-7-yl)butyl)malonic acid diethyl ester
Basic information
- CAS
33365-71-8- Standard SMILES
CCOC(=O)C(CCCCn1cnc2ncnc(Cl)c21)(NC(C)=O)C(=O)OCC- InChIKey
QSGBDGARFWEUCX-UHFFFAOYSA-N- Molecular formula
- C18H24ClN5O5
- Average molar mass
- 425.9 g/mol
- Monoisotopic mass
- 425.1465966
Names & identifiers
- Preferred name
- 2-Acetylamino-2-(4-(6-chloropurin-7-yl)butyl)malonic acid diethyl ester
- IUPAC
- diethyl 2-acetamido-2-[4-(6-chloropurin-7-yl)butyl]propanedioate
Names & synonyms
33365-71-82-Acetylamino-2-(4-(6-chloropurin-7-yl)butyl)malonic acid diethyl esterNSC364040NSC 364040CHEMBL173548NSC-3640402-Acetylamino-2-[4-(6-chloropurin-7-yl)butyl]malonic acid diethyl esterdiethyl 2-acetamido-2-[4-(6-chloropurin-7-yl)butyl]propanedioateQ55F7QWF8VDTXSID40186978BDBM50056825DS-012882
Show more names
Diethyl acetamido[4-(6-chloro-7H-purin-7-yl)butyl]propanedioatediethyl2-acetamido-2-[4-(6-chloropurin-7-yl)butyl]propanedioate1,3-diethyl 2-[4-(6-chloro-7H-purin-7-yl)butyl]-2-acetamidopropanedioateMalonic acid, acetamido[4-(6-chloropurin-7-yl)butyl]-, diethyl ester1,3-Diethyl 2-(acetylamino)-2-[4-(6-chloro-7H-purin-7-yl)butyl]propanedioate2-Acetylamino-2-[4-(6-chloro-purin-7-yl)-butyl]-malonic acid diethyl esterPropanedioic acid, 2-(acetylamino)-2-[4-(6-chloro-7H-purin-7-yl)butyl]-, 1,3-diethyl ester
Database identifiers
- CAS
33365-71-8- PubChem CID
- 339095
- DTXSID
DTXSID40186978- ChEMBL
CHEMBL173548- UNII
- Q55F7QWF8V
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 575
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Compound notes
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