N6-Benzoyl-2'-deoxy-5'-O-DMT-a-adenosine
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Basic information
- CAS
112805-99-9- Standard SMILES
COc1ccc(C(OC[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1- InChIKey
LPICNYATEWGYHI-DSPMFFIESA-N- Molecular formula
- C38H35N5O6
- Average molar mass
- 657.7 g/mol
- Monoisotopic mass
- 657.25873385
Names & identifiers
- Preferred name
- N6-Benzoyl-2'-deoxy-5'-O-DMT-a-adenosine
- IUPAC
- N-[9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
- English name
- N6-Benzoyl-2'-deoxy-5'-O-DMT-a-adenosine
- Molecular formula
- C38H35N5O6
- Molecular weight
- 657.73
Names & synonyms
N6-Benzoyl-2'-deoxy-5'-O-DMT-a-adenosineBenzamide, N-[9-[5-O-[bis(4-methoxyphenyl)phenylmethyl]-2-deoxy-α-D-erythro-pentofuranosyl]-9H-purin-6-yl]-
Database identifiers
- CAS
112805-99-9- PubChem CID
- 99692620
Properties
Computed structural propertiesFilling in
- XLogP
- 4.8
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 7.87 · 7.87±0.43(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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