Basic information
- Standard SMILES
CCOC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O- InChIKey
LETCMYXPSWWGKO-NVQRDWNXSA-N- Molecular formula
- C19H22IN5O4
- Average molar mass
- 511.3 g/mol
Names & identifiers
- Preferred name
- N6-(3-Iodobenzyl)-5'-O-Ethyladenosine
- IUPAC
- (2R,3S,4R,5R)-2-(ethoxymethyl)-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
Names & synonyms
CHEMBL2113542LETCMYXPSWWGKO-NVQRDWNXSA-NN6-(3-Iodobenzyl)-5'-O-Ethyladenosine
Database identifiers
- PubChem CID
- 10436397
- ChEMBL
CHEMBL2113542- Nikkaji
- J1.600.171F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 535
Related reactions
1 records
Compound notes
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